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

C22H32F2O2 — CID 18659022

IUPAC2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-16-21(23)24/h8-11,19-21H,2-7,12-16H2,1H3
InChIKeyWICJSPHMHHRRQD-UHFFFAOYSA-N
MW366.49 g/mol
LogP6.28
Rot. Bonds10

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

2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate (PubChem CID 18659022) has the molecular formula C22H32F2O2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate
PubChem CID18659022
Molecular FormulaC22H32F2O2
Molecular Weight366.49 g/mol
Exact Mass366.24
IUPAC Name2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-16-21(23)24/h8-11,19-21H,2-7,12-16H2,1H3
InChIKeyWICJSPHMHHRRQD-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate (CID 18659022) is 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate is CCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
The InChIKey is WICJSPHMHHRRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)26-16-21(23)24/h8-11,19-21H,2-7,12-16H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-(4-heptylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).