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

C17H28F2O2 — CID 18659008

IUPAC2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C17H28F2O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)17(20)21-11-16(18)19/h12-16H,2-11H2,1H3
InChIKeyYQCFTOPSXMWHMT-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.82
Rot. Bonds5

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

2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18659008) has the molecular formula C17H28F2O2 and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18659008
Molecular FormulaC17H28F2O2
Molecular Weight302.40 g/mol
Exact Mass302.21
IUPAC Name2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C17H28F2O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)17(20)21-11-16(18)19/h12-16H,2-11H2,1H3
InChIKeyYQCFTOPSXMWHMT-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 18659008) is 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is CCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is YQCFTOPSXMWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)17(20)21-11-16(18)19/h12-16H,2-11H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 4.82, 5 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-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).