4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid

C15H9F2NO3 — CID 107690131

IUPAC4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(COc2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C15H9F2NO3/c16-12-3-1-9(7-18)5-11(12)8-21-14-4-2-10(15(19)20)6-13(14)17/h1-6H,8H2,(H,19,20)
InChIKeyFGXORHCEVHCHFY-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.11
Rot. Bonds4

About 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid

4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid (PubChem CID 107690131) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
PubChem CID107690131
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(COc2ccc(C(=O)O)cc2F)c1
InChIInChI=1S/C15H9F2NO3/c16-12-3-1-9(7-18)5-11(12)8-21-14-4-2-10(15(19)20)6-13(14)17/h1-6H,8H2,(H,19,20)
InChIKeyFGXORHCEVHCHFY-UHFFFAOYSA-N
XLogP3.11
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
4-[[4-(2,2-dimethylpropanoyl)-2-fluorophenoxy]methyl]benzonitrile
CID 155087139
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid (CID 107690131) is 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid is N#Cc1ccc(F)c(COc2ccc(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid?
The InChIKey is FGXORHCEVHCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-12-3-1-9(7-18)5-11(12)8-21-14-4-2-10(15(19)20)6-13(14)17/h1-6H,8H2,(H,19,20).
What are the key properties of 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid?
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid has a molecular weight of 289.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 107690131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).