(2-cyanophenyl) 4-fluorobenzoate

C14H8FNO2 — CID 7934940

IUPAC(2-cyanophenyl) 4-fluorobenzoate
SMILESN#Cc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H8FNO2/c15-12-7-5-10(6-8-12)14(17)18-13-4-2-1-3-11(13)9-16/h1-8H
InChIKeyXNNZSEOKPKLWRC-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.92
Rot. Bonds2

About (2-cyanophenyl) 4-fluorobenzoate

(2-cyanophenyl) 4-fluorobenzoate (PubChem CID 7934940) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is (2-cyanophenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-cyanophenyl) 4-fluorobenzoate
PubChem CID7934940
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name(2-cyanophenyl) 4-fluorobenzoate
SMILESN#Cc1ccccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H8FNO2/c15-12-7-5-10(6-8-12)14(17)18-13-4-2-1-3-11(13)9-16/h1-8H
InChIKeyXNNZSEOKPKLWRC-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.92
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

(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(2-cyanophenyl) 2-(2-fluorophenoxy)acetate
CID 7934993
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
2-[2-(4-fluorophenyl)-2-oxoethyl]benzonitrile
CID 122390947
(2-cyanophenyl) 1-benzothiophene-2-carboxylate
CID 9108672
(2-cyanatophenyl) benzoate
CID 151830190
(2-cyanophenyl) 2-(2-bromo-4-fluorophenoxy)acetate
CID 29296923
(2-cyanophenyl) 2-(2-chloro-4-fluorophenoxy)acetate
CID 18286354
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
(2-cyanophenyl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 155548457

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 4-fluorobenzoate?
The IUPAC name of (2-cyanophenyl) 4-fluorobenzoate (CID 7934940) is (2-cyanophenyl) 4-fluorobenzoate.
What is the SMILES notation for (2-cyanophenyl) 4-fluorobenzoate?
The canonical SMILES for (2-cyanophenyl) 4-fluorobenzoate is N#Cc1ccccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of (2-cyanophenyl) 4-fluorobenzoate?
The InChIKey is XNNZSEOKPKLWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c15-12-7-5-10(6-8-12)14(17)18-13-4-2-1-3-11(13)9-16/h1-8H.
What are the key properties of (2-cyanophenyl) 4-fluorobenzoate?
(2-cyanophenyl) 4-fluorobenzoate has a molecular weight of 241.22 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 4-fluorobenzoate is sourced from PubChem (CID 7934940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).