(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate

C15H8F3NO2 — CID 59760365

IUPAC(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C15H8F3NO2/c1-8-2-3-14(13(18)4-8)21-15(20)9-5-11(16)10(7-19)12(17)6-9/h2-6H,1H3
InChIKeyURQYGSPZLPOSKD-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.50
Rot. Bonds2

About (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate

(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate (PubChem CID 59760365) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate
PubChem CID59760365
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate
SMILESCc1ccc(OC(=O)c2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C15H8F3NO2/c1-8-2-3-14(13(18)4-8)21-15(20)9-5-11(16)10(7-19)12(17)6-9/h2-6H,1H3
InChIKeyURQYGSPZLPOSKD-UHFFFAOYSA-N
XLogP3.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
(4-cyano-3,5-difluorophenyl) hypofluorite;2-fluoro-1-(fluoromethyl)-4-methylbenzene
CID 90942525
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
CID 20663280
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(2-fluoro-4-methylphenyl) N,N-diphenylcarbamate
CID 149161971
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate?
The IUPAC name of (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate (CID 59760365) is (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate.
What is the SMILES notation for (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate?
The canonical SMILES for (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate is Cc1ccc(OC(=O)c2cc(F)c(C#N)c(F)c2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate?
The InChIKey is URQYGSPZLPOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c1-8-2-3-14(13(18)4-8)21-15(20)9-5-11(16)10(7-19)12(17)6-9/h2-6H,1H3.
What are the key properties of (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate?
(2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate has a molecular weight of 291.23 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl) 4-cyano-3,5-difluorobenzoate is sourced from PubChem (CID 59760365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).