2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid

C15H9ClFNO3 — CID 107905985

IUPAC2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
SMILESN#Cc1ccc(F)cc1COc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H9ClFNO3/c16-12-2-1-3-13(14(12)15(19)20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8H2,(H,19,20)
InChIKeyYBHHPXIZFMJDCL-UHFFFAOYSA-N
MW305.69 g/mol
LogP3.63
Rot. Bonds4

About 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid

2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid (PubChem CID 107905985) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
PubChem CID107905985
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
SMILESN#Cc1ccc(F)cc1COc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C15H9ClFNO3/c16-12-2-1-3-13(14(12)15(19)20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8H2,(H,19,20)
InChIKeyYBHHPXIZFMJDCL-UHFFFAOYSA-N
XLogP3.63
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[(2,5-difluorophenyl)methoxy]benzoic acid
CID 78975229
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 103760870
2-chloro-6-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 102856041
2-chloro-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 115982957
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
2-chloro-6-[(2-chloro-5-fluorophenyl)methoxy]benzonitrile
CID 102616082
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
4-fluoro-2-[(1-oxo-2,3-dihydroinden-4-yl)oxymethyl]benzonitrile
CID 103759988
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid (CID 107905985) is 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid is N#Cc1ccc(F)cc1COc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid?
The InChIKey is YBHHPXIZFMJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-12-2-1-3-13(14(12)15(19)20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8H2,(H,19,20).
What are the key properties of 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid?
2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid has a molecular weight of 305.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 107905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).