(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate

C22H30F2O2 — CID 57064144

IUPAC(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(OC(=O)C2(c3ccc(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C22H30F2O2/c1-2-11-21(12-5-3-6-13-21)26-20(25)22(14-7-4-8-15-22)17-9-10-18(23)19(24)16-17/h9-10,16H,2-8,11-15H2,1H3
InChIKeyXQMMTFGEIZTHPQ-UHFFFAOYSA-N
MW364.48 g/mol
LogP6.21
Rot. Bonds5

About (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate

(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57064144) has the molecular formula C22H30F2O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate
PubChem CID57064144
Molecular FormulaC22H30F2O2
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(OC(=O)C2(c3ccc(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C22H30F2O2/c1-2-11-21(12-5-3-6-13-21)26-20(25)22(14-7-4-8-15-22)17-9-10-18(23)19(24)16-17/h9-10,16H,2-8,11-15H2,1H3
InChIKeyXQMMTFGEIZTHPQ-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate (CID 57064144) is (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate is CCCC1(OC(=O)C2(c3ccc(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is XQMMTFGEIZTHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O2/c1-2-11-21(12-5-3-6-13-21)26-20(25)22(14-7-4-8-15-22)17-9-10-18(23)19(24)16-17/h9-10,16H,2-8,11-15H2,1H3.
What are the key properties of (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate?
(1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylcyclohexyl) 1-(3,4-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57064144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).