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CAS 1171756-10-7 2-trifluoromethyl-benzamidine hydrochloride molecular structure lightbox
CAS RN: 1171756-10-7

2-trifluoromethyl-benzamidine hydrochloride

  • Product code: SSC-017021
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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: 5g
  • 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 1171756-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1171756-10-7 / 2-(trifluoromethyl)benzenecarboximidamide;hydrochloride

2-(TRIFLUOROMETHYL)BENZAMIDINE HYDROCHLORIDE | 2-(Trifluoromethyl)benzimidamide hydrochloride | MFCD08752297

Standard CAS: 1171756-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171756-10-7
Multi CAS
No
Molecular Formula
C8H8ClF3N2
Molecular Weight
224.610000
Exact Mass
224.032810
SMILES
C1=CC=C(C(=C1)C(=N)N)C(F)(F)F.Cl
InChI
InChI=1S/C8H7F3N2.ClH/c9-8(10,11)6-4-2-1-3-5(6)7(12)13;/h1-4H,(H3,12,13);1H
InChIKey
XGVJIKBARHCQHE-UHFFFAOYSA-N
Synonyms
2-(TRIFLUOROMETHYL)BENZAMIDINE HYDROCHLORIDE 2-(Trifluoromethyl)benzimidamide hydrochloride MFCD08752297 2-TRIFLUOROMETHYL-BENZAMIDINE HYDROCHLORIDE 2-(trifluoromethyl)benzenecarboximidamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
49.71
TPSA
49.87

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.41
Consensus LogP
2.31
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.38

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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