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

C25H38F2O2 — CID 18659018

IUPAC2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25(28)29-19-24(26)27/h11-14,22-24H,2-10,15-19H2,1H3
InChIKeyJCQUMSLJKIVLEH-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.45
Rot. Bonds13

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

2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate (PubChem CID 18659018) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate
PubChem CID18659018
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1
InChIInChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25(28)29-19-24(26)27/h11-14,22-24H,2-10,15-19H2,1H3
InChIKeyJCQUMSLJKIVLEH-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.45
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-decylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate (CID 18659018) is 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate is CCCCCCCCCCc1ccc(C2CCC(C(=O)OCC(F)F)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate?
The InChIKey is JCQUMSLJKIVLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25(28)29-19-24(26)27/h11-14,22-24H,2-10,15-19H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-decylphenyl)cyclohexane-1-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 7.45, 13 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-decylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).