2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate

C23H34F2O3 — CID 18659029

IUPAC2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C23H34F2O3/c1-2-3-4-5-6-7-16-27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(26)28-17-22(24)25/h12-15,18,20,22H,2-11,16-17H2,1H3
InChIKeyZXIDFMWYNUQICC-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.51
Rot. Bonds12

About 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate

2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 18659029) has the molecular formula C23H34F2O3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
PubChem CID18659029
Molecular FormulaC23H34F2O3
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C23H34F2O3/c1-2-3-4-5-6-7-16-27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(26)28-17-22(24)25/h12-15,18,20,22H,2-11,16-17H2,1H3
InChIKeyZXIDFMWYNUQICC-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoroethyl 4-(4-octoxyphenyl)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

2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
CID 18659031
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-cyclohexyl-4-heptoxybenzene
CID 56628106
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate (CID 18659029) is 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate is CCCCCCCCOc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is ZXIDFMWYNUQICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O3/c1-2-3-4-5-6-7-16-27-21-14-12-19(13-15-21)18-8-10-20(11-9-18)23(26)28-17-22(24)25/h12-15,18,20,22H,2-11,16-17H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 396.52 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).