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CAS 1187929-47-0 2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1187929-47-0

2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE

  • Product code: SSC-018817
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1187929-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187929-47-0 / 2-fluoro-4-(trifluoromethyl)benzenecarboximidamide;hydrochloride

2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE | 2-Fluoro-4-trifluoromethylbenzamidinehydrochloride | 2-fluoro-4-(trifluoromethyl)benzenecarboximidamide;hydrochloride

Standard CAS: 1187929-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187929-47-0
Multi CAS
No
Molecular Formula
C8H7ClF4N2
Molecular Weight
242.600000
Exact Mass
242.023389
SMILES
C1=CC(=C(C=C1C(F)(F)F)F)C(=N)N.Cl
InChI
InChI=1S/C8H6F4N2.ClH/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14;/h1-3H,(H3,13,14);1H
InChIKey
GTQFNAMBSVXUCT-UHFFFAOYSA-N
Synonyms
2-FLUORO-4-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE 2-Fluoro-4-trifluoromethylbenzamidinehydrochloride 2-fluoro-4-(trifluoromethyl)benzenecarboximidamide;hydrochloride MFCD04114453 2-FLUORO-4-(TRIFLUOROMETHYL)BENZIMIDAMIDE HYDROCHLORIDE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
49.67
TPSA
49.87

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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