(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate

C14H17F2NO2 — CID 105391848

IUPAC(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate
SMILESCC1CCC(OC(=O)c2ccnc(F)c2F)CC1C
InChIInChI=1S/C14H17F2NO2/c1-8-3-4-10(7-9(8)2)19-14(18)11-5-6-17-13(16)12(11)15/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyDKGWKZARYJBBPT-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.34
Rot. Bonds2

About (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate

(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate (PubChem CID 105391848) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate
PubChem CID105391848
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate
SMILESCC1CCC(OC(=O)c2ccnc(F)c2F)CC1C
InChIInChI=1S/C14H17F2NO2/c1-8-3-4-10(7-9(8)2)19-14(18)11-5-6-17-13(16)12(11)15/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyDKGWKZARYJBBPT-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyloxan-4-yl) 2,3-difluoropyridine-4-carboxylate
CID 105391857
(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
CID 64747133
N-(3,4-dimethylcyclohexyl)-2,3-difluoropyridine-4-carboxamide
CID 105381302
(3,4-dimethylcyclohexyl) 2-aminopyridine-4-carboxylate
CID 64746905
(2,3-difluoro-4-pyridinyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 105380192
N-cyclopropyl-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380342
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890
cyclopropyl 3-methylpyridazine-4-carboxylate
CID 131019505
methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 105381419
2,3-difluoro-N-(3-methylcyclohexyl)pyridine-4-carboxamide
CID 105380359
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate (CID 105391848) is (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate is CC1CCC(OC(=O)c2ccnc(F)c2F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate?
The InChIKey is DKGWKZARYJBBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-8-3-4-10(7-9(8)2)19-14(18)11-5-6-17-13(16)12(11)15/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate?
(3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2,3-difluoropyridine-4-carboxylate is sourced from PubChem (CID 105391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).