2-bromo-5-(difluoromethyl)benzoic acid

C8H5BrF2O2 — CID 84707310

IUPAC2-bromo-5-(difluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)F)ccc1Br
InChIInChI=1S/C8H5BrF2O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7H,(H,12,13)
InChIKeyHVJIDEWYMXZXAZ-UHFFFAOYSA-N
MW251.03 g/mol
LogP3.08
Rot. Bonds2

About 2-bromo-5-(difluoromethyl)benzoic acid

2-bromo-5-(difluoromethyl)benzoic acid (PubChem CID 84707310) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 2-bromo-5-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(difluoromethyl)benzoic acid
PubChem CID84707310
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name2-bromo-5-(difluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)F)ccc1Br
InChIInChI=1S/C8H5BrF2O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7H,(H,12,13)
InChIKeyHVJIDEWYMXZXAZ-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 91427555
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CID 97049467
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032535
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
2-bromo-5-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117222092
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
2-bromo-N,N-dimethyl-5-propan-2-ylbenzamide
CID 58917000
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CID 177238209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(difluoromethyl)benzoic acid?
The IUPAC name of 2-bromo-5-(difluoromethyl)benzoic acid (CID 84707310) is 2-bromo-5-(difluoromethyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(difluoromethyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(difluoromethyl)benzoic acid is O=C(O)c1cc(C(F)F)ccc1Br.
What is the InChIKey of 2-bromo-5-(difluoromethyl)benzoic acid?
The InChIKey is HVJIDEWYMXZXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7H,(H,12,13).
What are the key properties of 2-bromo-5-(difluoromethyl)benzoic acid?
2-bromo-5-(difluoromethyl)benzoic acid has a molecular weight of 251.03 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(difluoromethyl)benzoic acid is sourced from PubChem (CID 84707310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).