(3-cyanophenyl) 2-(difluoromethoxy)benzoate

C15H9F2NO3 — CID 18080102

IUPAC(3-cyanophenyl) 2-(difluoromethoxy)benzoate
SMILESN#Cc1cccc(OC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C15H9F2NO3/c16-15(17)21-13-7-2-1-6-12(13)14(19)20-11-5-3-4-10(8-11)9-18/h1-8,15H
InChIKeyNCJVNJLUOYNMHE-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.38
Rot. Bonds4

About (3-cyanophenyl) 2-(difluoromethoxy)benzoate

(3-cyanophenyl) 2-(difluoromethoxy)benzoate (PubChem CID 18080102) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is (3-cyanophenyl) 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(3-cyanophenyl) 2-(difluoromethoxy)benzoate
PubChem CID18080102
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(3-cyanophenyl) 2-(difluoromethoxy)benzoate
SMILESN#Cc1cccc(OC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C15H9F2NO3/c16-15(17)21-13-7-2-1-6-12(13)14(19)20-11-5-3-4-10(8-11)9-18/h1-8,15H
InChIKeyNCJVNJLUOYNMHE-UHFFFAOYSA-N
XLogP3.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)benzonitrile
CID 2736988
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
2-[2-(difluoromethoxy)benzoyl]propanedinitrile
CID 112732107
3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 37450241
2-(3-cyanophenoxy)-N-[[2-(difluoromethoxy)phenyl]methyl]propanamide
CID 86843627
2-(3-cyanophenoxy)benzenecarbothioic S-acid
CID 175378673
(3-cyanophenyl) 2-methylquinoline-4-carboxylate
CID 18080090
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
3-[2-(difluoromethoxy)anilino]benzonitrile
CID 102815274
(3-cyanophenyl) quinoline-2-carboxylate
CID 18080065
4-cyano-N-[2-(difluoromethoxy)phenyl]-2-fluorobenzamide
CID 953070

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 2-(difluoromethoxy)benzoate?
The IUPAC name of (3-cyanophenyl) 2-(difluoromethoxy)benzoate (CID 18080102) is (3-cyanophenyl) 2-(difluoromethoxy)benzoate.
What is the SMILES notation for (3-cyanophenyl) 2-(difluoromethoxy)benzoate?
The canonical SMILES for (3-cyanophenyl) 2-(difluoromethoxy)benzoate is N#Cc1cccc(OC(=O)c2ccccc2OC(F)F)c1.
What is the InChIKey of (3-cyanophenyl) 2-(difluoromethoxy)benzoate?
The InChIKey is NCJVNJLUOYNMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-15(17)21-13-7-2-1-6-12(13)14(19)20-11-5-3-4-10(8-11)9-18/h1-8,15H.
What are the key properties of (3-cyanophenyl) 2-(difluoromethoxy)benzoate?
(3-cyanophenyl) 2-(difluoromethoxy)benzoate has a molecular weight of 289.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 18080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).