2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid

C10H9BrF3NO2 — CID 114888085

IUPAC2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCN(CC(F)(F)F)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H9BrF3NO2/c1-15(5-10(12,13)14)7-4-2-3-6(11)8(7)9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVZQMDYAJLVZBKW-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.15
Rot. Bonds3

About 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid

2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 114888085) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID114888085
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Name2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCN(CC(F)(F)F)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C10H9BrF3NO2/c1-15(5-10(12,13)14)7-4-2-3-6(11)8(7)9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyVZQMDYAJLVZBKW-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
CID 114888148
2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid
CID 114888381
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-fluoro-6-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 79512136
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
2-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 114883728
3-amino-1-[2-bromo-6-(dimethylamino)phenyl]propan-1-one
CID 115113463
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
3-[ethyl(methyl)amino]phthalic acid
CID 152622014
2-bromo-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 114888085) is 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid is CN(CC(F)(F)F)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is VZQMDYAJLVZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-15(5-10(12,13)14)7-4-2-3-6(11)8(7)9(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 312.09 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 114888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).