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CAS 1204296-05-8 ethyl 4-(trifluoromethyl)cyclohexanecarboxylate molecular structure lightbox
CAS RN: 1204296-05-8

ethyl 4-(trifluoromethyl)cyclohexanecarboxylate

  • Product code: SSC-021401
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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: ＞97%
  • 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 1204296-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1204296-05-8 / methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate | 4-(TRIFLUOROMETHYL)CYCLOHEXANECARBOXYLIC ACID METHYL ESTER | MFCD14525503

Standard CAS: 1204296-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204296-05-8
Multi CAS
No
Molecular Formula
C9H13F3O2
Molecular Weight
210.190000
Exact Mass
210.086764
SMILES
COC(=O)C1CCC(CC1)C(F)(F)F
InChI
InChI=1S/C9H13F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKey
UKBPRMAOEHOALJ-UHFFFAOYSA-N
Synonyms
methyl 4-(trifluoromethyl)cyclohexane-1-carboxylate 4-(TRIFLUOROMETHYL)CYCLOHEXANECARBOXYLIC ACID METHYL ESTER MFCD14525503 Ethyl 4-(trifluoromethyl)cyclohexanecarboxylate 4-(Trifluoromethyl)cyclohexanecarboxylic acidmethyl ester

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.52
TPSA
26.3

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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