[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate

C18H29F3O2 — CID 20615200

IUPAC[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C2CCC(COC(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F3O2/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-23-17(22)18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyPHOSGJBFQKUGBJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.50
Rot. Bonds5

About [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate

[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate (PubChem CID 20615200) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
PubChem CID20615200
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C2CCC(COC(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H29F3O2/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-23-17(22)18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyPHOSGJBFQKUGBJ-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 162548246
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
(4-propylcyclohexyl)methyl 2-methylpropanoate
CID 175906302
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-(ethoxymethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 19850412
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
1-propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate (CID 20615200) is [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate is CCCC1CCC(C2CCC(COC(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is PHOSGJBFQKUGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(7-11-16)12-23-17(22)18(19,20)21/h13-16H,2-12H2,1H3.
What are the key properties of [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate?
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 334.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).