(4-cyano-3,5-difluorophenyl) benzoate

C14H7F2NO2 — CID 56628718

IUPAC(4-cyano-3,5-difluorophenyl) benzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccccc2)cc1F
InChIInChI=1S/C14H7F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h1-7H
InChIKeyZJNNDDWLGWFHPE-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.06
Rot. Bonds2

About (4-cyano-3,5-difluorophenyl) benzoate

(4-cyano-3,5-difluorophenyl) benzoate (PubChem CID 56628718) has the molecular formula C14H7F2NO2 and a molecular weight of 259.21 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) benzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) benzoate
PubChem CID56628718
Molecular FormulaC14H7F2NO2
Molecular Weight259.21 g/mol
Exact Mass259.04
IUPAC Name(4-cyano-3,5-difluorophenyl) benzoate
SMILESN#Cc1c(F)cc(OC(=O)c2ccccc2)cc1F
InChIInChI=1S/C14H7F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h1-7H
InChIKeyZJNNDDWLGWFHPE-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
CID 129039878
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
(4-cyano-3,5-difluorophenyl) 4-[(E)-2,6-difluorohex-3-enyl]benzoate
CID 70145832
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855
(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
CID 91483040
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
3-benzoyloxy-5-methylbenzoic acid
CID 54219565

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) benzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) benzoate (CID 56628718) is (4-cyano-3,5-difluorophenyl) benzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) benzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) benzoate is N#Cc1c(F)cc(OC(=O)c2ccccc2)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) benzoate?
The InChIKey is ZJNNDDWLGWFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2/c15-12-6-10(7-13(16)11(12)8-17)19-14(18)9-4-2-1-3-5-9/h1-7H.
What are the key properties of (4-cyano-3,5-difluorophenyl) benzoate?
(4-cyano-3,5-difluorophenyl) benzoate has a molecular weight of 259.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) benzoate is sourced from PubChem (CID 56628718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).