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

C20H34F2O2 — CID 18659013

IUPAC2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C20H34F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)20(23)24-14-19(21)22/h15-19H,2-14H2,1H3
InChIKeyXISAVBRRPIGPCP-UHFFFAOYSA-N
MW344.49 g/mol
LogP5.99
Rot. Bonds8

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

2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18659013) has the molecular formula C20H34F2O2 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18659013
Molecular FormulaC20H34F2O2
Molecular Weight344.49 g/mol
Exact Mass344.25
IUPAC Name2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C20H34F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)20(23)24-14-19(21)22/h15-19H,2-14H2,1H3
InChIKeyXISAVBRRPIGPCP-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 55.99
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-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 18659013) is 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is XISAVBRRPIGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)20(23)24-14-19(21)22/h15-19H,2-14H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 344.49 g/mol, XLogP of 5.99, 8 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-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).