(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate

C15H18F2O2 — CID 64747133

IUPAC(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
SMILESCC1CCC(OC(=O)c2cccc(F)c2F)CC1C
InChIInChI=1S/C15H18F2O2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-5,9-11H,6-8H2,1-2H3
InChIKeyFBDSKRHQEPEIEM-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.95
Rot. Bonds2

About (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate

(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate (PubChem CID 64747133) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
PubChem CID64747133
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Name(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
SMILESCC1CCC(OC(=O)c2cccc(F)c2F)CC1C
InChIInChI=1S/C15H18F2O2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-5,9-11H,6-8H2,1-2H3
InChIKeyFBDSKRHQEPEIEM-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405
(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate
CID 105391848
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
ethyl 2,3-difluorobenzoate
CID 2761174
2,3-difluoro-N-(2-methylcyclopropyl)benzamide
CID 62661294
acetyl 2,3-difluorobenzoate
CID 150014142
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
CID 81479032
(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
CID 64744369
(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
CID 64747289
cyclohexyl 3-chloro-2-fluorobenzoate
CID 91722751

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate (CID 64747133) is (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate is CC1CCC(OC(=O)c2cccc(F)c2F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate?
The InChIKey is FBDSKRHQEPEIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O2/c1-9-6-7-11(8-10(9)2)19-15(18)12-4-3-5-13(16)14(12)17/h3-5,9-11H,6-8H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate?
(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate has a molecular weight of 268.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2,3-difluorobenzoate is sourced from PubChem (CID 64747133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).