3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid

C15H9BrFNO3 — CID 107116283

IUPAC3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
SMILESN#Cc1cccc(COc2c(Br)cccc2C(=O)O)c1F
InChIInChI=1S/C15H9BrFNO3/c16-12-6-2-5-11(15(19)20)14(12)21-8-10-4-1-3-9(7-18)13(10)17/h1-6H,8H2,(H,19,20)
InChIKeyLZDPSGUGFKTQFV-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid

3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid (PubChem CID 107116283) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
PubChem CID107116283
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
SMILESN#Cc1cccc(COc2c(Br)cccc2C(=O)O)c1F
InChIInChI=1S/C15H9BrFNO3/c16-12-6-2-5-11(15(19)20)14(12)21-8-10-4-1-3-9(7-18)13(10)17/h1-6H,8H2,(H,19,20)
InChIKeyLZDPSGUGFKTQFV-UHFFFAOYSA-N
XLogP3.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-bromo-2-[(2,3-dichlorophenyl)methoxy]benzoic acid
CID 107306555
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 175129325
2-[(2-cyano-3-pyridinyl)methoxy]-3-fluorobenzoic acid
CID 115956010

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid (CID 107116283) is 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid is N#Cc1cccc(COc2c(Br)cccc2C(=O)O)c1F.
What is the InChIKey of 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid?
The InChIKey is LZDPSGUGFKTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c16-12-6-2-5-11(15(19)20)14(12)21-8-10-4-1-3-9(7-18)13(10)17/h1-6H,8H2,(H,19,20).
What are the key properties of 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid?
3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid has a molecular weight of 350.14 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 107116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).