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

C18H30F2O2 — CID 18659014

IUPAC2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22-12-17(19)20/h13-17H,2-12H2,1H3
InChIKeyAHJNMXOBLSMKBE-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.21
Rot. Bonds6

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

2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 18659014) has the molecular formula C18H30F2O2 and a molecular weight of 316.43 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID18659014
Molecular FormulaC18H30F2O2
Molecular Weight316.43 g/mol
Exact Mass316.22
IUPAC Name2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1
InChIInChI=1S/C18H30F2O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22-12-17(19)20/h13-17H,2-12H2,1H3
InChIKeyAHJNMXOBLSMKBE-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.21
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-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 18659014) is 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)OCC(F)F)CC2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is AHJNMXOBLSMKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22-12-17(19)20/h13-17H,2-12H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
2,2-difluoroethyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 5.21, 6 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-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18659014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).