(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C24H34F2O2 — CID 18940082

IUPAC(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2(C(=O)Oc3ccc(F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C24H34F2O2/c1-2-3-5-8-18-9-11-19(12-10-18)24(15-6-4-7-16-24)23(27)28-20-13-14-21(25)22(26)17-20/h13-14,17-19H,2-12,15-16H2,1H3
InChIKeyQBKUDWMPADAZCY-UHFFFAOYSA-N
MW392.53 g/mol
LogP7.21
Rot. Bonds7

About (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18940082) has the molecular formula C24H34F2O2 and a molecular weight of 392.53 g/mol. Its IUPAC name is (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18940082
Molecular FormulaC24H34F2O2
Molecular Weight392.53 g/mol
Exact Mass392.25
IUPAC Name(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2(C(=O)Oc3ccc(F)c(F)c3)CCCCC2)CC1
InChIInChI=1S/C24H34F2O2/c1-2-3-5-8-18-9-11-19(12-10-18)24(15-6-4-7-16-24)23(27)28-20-13-14-21(25)22(26)17-20/h13-14,17-19H,2-12,15-16H2,1H3
InChIKeyQBKUDWMPADAZCY-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate 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

[3-fluoro-4-(trifluoromethoxy)phenyl] 1-[4-(3-methylidenepentyl)cyclohexyl]cyclohexane-1-carboxylate
CID 22131646
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
CID 70425200
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 18940082) is (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2(C(=O)Oc3ccc(F)c(F)c3)CCCCC2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is QBKUDWMPADAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O2/c1-2-3-5-8-18-9-11-19(12-10-18)24(15-6-4-7-16-24)23(27)28-20-13-14-21(25)22(26)17-20/h13-14,17-19H,2-12,15-16H2,1H3.
What are the key properties of (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 392.53 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18940082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).