2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid

C8H4BrF3O2 — CID 175886113

IUPAC2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid
SMILES[2H]c1cc(C(F)(F)F)cc(Br)c1C(=O)O
InChIInChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)/i2D
InChIKeySINIIFNWZPCJGU-VMNATFBRSA-N
MW270.02 g/mol
LogP3.17
Rot. Bonds1

About 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid

2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid (PubChem CID 175886113) has the molecular formula C8H4BrF3O2 and a molecular weight of 270.02 g/mol. Its IUPAC name is 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid
PubChem CID175886113
Molecular FormulaC8H4BrF3O2
Molecular Weight270.02 g/mol
Exact Mass268.94
IUPAC Name2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid
SMILES[2H]c1cc(C(F)(F)F)cc(Br)c1C(=O)O
InChIInChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)/i2D
InChIKeySINIIFNWZPCJGU-VMNATFBRSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4,5-bis(trifluoromethyl)benzoic acid
CID 118801484
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-bromoterephthalic acid;dihydrochloride
CID 175123722
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid (CID 175886113) is 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid is [2H]c1cc(C(F)(F)F)cc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid?
The InChIKey is SINIIFNWZPCJGU-VMNATFBRSA-N. The full InChI is InChI=1S/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)/i2D.
What are the key properties of 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid?
2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid has a molecular weight of 270.02 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-deuterio-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 175886113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).