2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid

C13H6BrClF2O2 — CID 114024727

IUPAC2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H6BrClF2O2/c14-9-3-4-10(16)11(12(9)17)8-5-6(15)1-2-7(8)13(18)19/h1-5H,(H,18,19)
InChIKeyUYDKHSGXBXHFOB-UHFFFAOYSA-N
MW347.54 g/mol
LogP4.75
Rot. Bonds2

About 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid

2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid (PubChem CID 114024727) has the molecular formula C13H6BrClF2O2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
PubChem CID114024727
Molecular FormulaC13H6BrClF2O2
Molecular Weight347.54 g/mol
Exact Mass345.92
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H6BrClF2O2/c14-9-3-4-10(16)11(12(9)17)8-5-6(15)1-2-7(8)13(18)19/h1-5H,(H,18,19)
InChIKeyUYDKHSGXBXHFOB-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-6-chlorophenyl)-4-chlorobenzoic acid
CID 114269074
4-chloro-2-(2,3,4-trifluorophenyl)benzoic acid
CID 114024694
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
4-(2-bromo-5-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 66161255
4-chloro-2-phenylbenzoic acid
CID 11424784
[2-(3-bromo-2,6-difluorophenyl)-5-chlorophenyl]methanamine
CID 106943291
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid (CID 114024727) is 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1-c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid?
The InChIKey is UYDKHSGXBXHFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2O2/c14-9-3-4-10(16)11(12(9)17)8-5-6(15)1-2-7(8)13(18)19/h1-5H,(H,18,19).
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid?
2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid has a molecular weight of 347.54 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-4-chlorobenzoic acid is sourced from PubChem (CID 114024727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).