4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid

C14H7BrFNO3 — CID 107677496

IUPAC4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
SMILESN#Cc1ccc(Br)cc1Oc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H7BrFNO3/c15-9-2-1-8(7-17)13(5-9)20-10-3-4-11(14(18)19)12(16)6-10/h1-6H,(H,18,19)
InChIKeyBUCWFHKDQLROKZ-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.95
Rot. Bonds3

About 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid

4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid (PubChem CID 107677496) has the molecular formula C14H7BrFNO3 and a molecular weight of 336.12 g/mol. Its IUPAC name is 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
PubChem CID107677496
Molecular FormulaC14H7BrFNO3
Molecular Weight336.12 g/mol
Exact Mass334.96
IUPAC Name4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
SMILESN#Cc1ccc(Br)cc1Oc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H7BrFNO3/c15-9-2-1-8(7-17)13(5-9)20-10-3-4-11(14(18)19)12(16)6-10/h1-6H,(H,18,19)
InChIKeyBUCWFHKDQLROKZ-UHFFFAOYSA-N
XLogP3.95
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
CID 62946581
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid?
The IUPAC name of 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid (CID 107677496) is 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid?
The canonical SMILES for 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid is N#Cc1ccc(Br)cc1Oc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid?
The InChIKey is BUCWFHKDQLROKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO3/c15-9-2-1-8(7-17)13(5-9)20-10-3-4-11(14(18)19)12(16)6-10/h1-6H,(H,18,19).
What are the key properties of 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid?
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid has a molecular weight of 336.12 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 107677496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).