4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid

C15H9BrFNO3 — CID 106698497

IUPAC4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H9BrFNO3/c16-11-2-4-14(10(6-11)7-18)21-8-9-1-3-12(15(19)20)13(17)5-9/h1-6H,8H2,(H,19,20)
InChIKeyBXFNKLDZXSJFRK-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.74
Rot. Bonds4

About 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid

4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 106698497) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID106698497
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H9BrFNO3/c16-11-2-4-14(10(6-11)7-18)21-8-9-1-3-12(15(19)20)13(17)5-9/h1-6H,8H2,(H,19,20)
InChIKeyBXFNKLDZXSJFRK-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

4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 83145413
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 83146121
2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
CID 155153991
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881454
4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698363
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid (CID 106698497) is 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid is N#Cc1cc(Br)ccc1OCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is BXFNKLDZXSJFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c16-11-2-4-14(10(6-11)7-18)21-8-9-1-3-12(15(19)20)13(17)5-9/h1-6H,8H2,(H,19,20).
What are the key properties of 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid?
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic 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 4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).