(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate

C15H17FO2 — CID 59265419

IUPAC(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate
SMILESCc1ccc(OC(=O)C2=CCC(C)CC2)cc1F
InChIInChI=1S/C15H17FO2/c1-10-3-6-12(7-4-10)15(17)18-13-8-5-11(2)14(16)9-13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyPKICEVGPQYMHIN-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.79
Rot. Bonds2

About (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate

(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate (PubChem CID 59265419) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate
PubChem CID59265419
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate
SMILESCc1ccc(OC(=O)C2=CCC(C)CC2)cc1F
InChIInChI=1S/C15H17FO2/c1-10-3-6-12(7-4-10)15(17)18-13-8-5-11(2)14(16)9-13/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyPKICEVGPQYMHIN-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 59076923
CID 59076923
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(2-fluoro-4,6-dimethylphenyl)-(4-methylcyclohexen-1-yl)methanone
CID 106880978
1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene
CID 143612352
(4-methylcyclohexen-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103451241
2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 103451060
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene
CID 156811575
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 158330944
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
2-fluoro-1-methyl-4-[4-[4-(4-methylcyclohexen-1-yl)cyclohex-3-en-1-yl]phenyl]benzene
CID 170287642
2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)phenoxy]benzene
CID 126651890
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate?
The IUPAC name of (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate (CID 59265419) is (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate?
The canonical SMILES for (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate is Cc1ccc(OC(=O)C2=CCC(C)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate?
The InChIKey is PKICEVGPQYMHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-10-3-6-12(7-4-10)15(17)18-13-8-5-11(2)14(16)9-13/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate?
(3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl) 4-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 59265419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).