(4-cyanophenyl) 2,6-difluorobenzoate

C14H7F2NO2 — CID 532326

IUPAC(4-cyanophenyl) 2,6-difluorobenzoate
SMILESN#Cc1ccc(OC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C14H7F2NO2/c15-11-2-1-3-12(16)13(11)14(18)19-10-6-4-9(8-17)5-7-10/h1-7H
InChIKeyMTEGUFJKGHQFPI-UHFFFAOYSA-N
MW259.21 g/mol
LogP3.06
Rot. Bonds2

About (4-cyanophenyl) 2,6-difluorobenzoate

(4-cyanophenyl) 2,6-difluorobenzoate (PubChem CID 532326) has the molecular formula C14H7F2NO2 and a molecular weight of 259.21 g/mol. Its IUPAC name is (4-cyanophenyl) 2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,6-difluorobenzoate
PubChem CID532326
Molecular FormulaC14H7F2NO2
Molecular Weight259.21 g/mol
Exact Mass259.04
IUPAC Name(4-cyanophenyl) 2,6-difluorobenzoate
SMILESN#Cc1ccc(OC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C14H7F2NO2/c15-11-2-1-3-12(16)13(11)14(18)19-10-6-4-9(8-17)5-7-10/h1-7H
InChIKeyMTEGUFJKGHQFPI-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

bis(4-cyanophenyl) pyridine-2,6-dicarboxylate
CID 1150999
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
(4-cyanophenyl) 6-methylpyridine-2-carboxylate
CID 31704187
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,6-difluorobenzoate?
The IUPAC name of (4-cyanophenyl) 2,6-difluorobenzoate (CID 532326) is (4-cyanophenyl) 2,6-difluorobenzoate.
What is the SMILES notation for (4-cyanophenyl) 2,6-difluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 2,6-difluorobenzoate is N#Cc1ccc(OC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of (4-cyanophenyl) 2,6-difluorobenzoate?
The InChIKey is MTEGUFJKGHQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2/c15-11-2-1-3-12(16)13(11)14(18)19-10-6-4-9(8-17)5-7-10/h1-7H.
What are the key properties of (4-cyanophenyl) 2,6-difluorobenzoate?
(4-cyanophenyl) 2,6-difluorobenzoate 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-cyanophenyl) 2,6-difluorobenzoate is sourced from PubChem (CID 532326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).