2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid

C10H8BrF4NO2 — CID 107540282

IUPAC2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C10H8BrF4NO2/c11-7-5(9(17)18)1-2-6(8(7)12)16-4-3-10(13,14)15/h1-2,16H,3-4H2,(H,17,18)
InChIKeySKXYWFSRKLOWFR-UHFFFAOYSA-N
MW330.08 g/mol
LogP3.65
Rot. Bonds4

About 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid

2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid (PubChem CID 107540282) has the molecular formula C10H8BrF4NO2 and a molecular weight of 330.08 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
PubChem CID107540282
Molecular FormulaC10H8BrF4NO2
Molecular Weight330.08 g/mol
Exact Mass328.97
IUPAC Name2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCC(F)(F)F)c(F)c1Br
InChIInChI=1S/C10H8BrF4NO2/c11-7-5(9(17)18)1-2-6(8(7)12)16-4-3-10(13,14)15/h1-2,16H,3-4H2,(H,17,18)
InChIKeySKXYWFSRKLOWFR-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
2-bromo-3-fluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107539960
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-3-fluoro-4-[2-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 107540309

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid (CID 107540282) is 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid is O=C(O)c1ccc(NCCC(F)(F)F)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid?
The InChIKey is SKXYWFSRKLOWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF4NO2/c11-7-5(9(17)18)1-2-6(8(7)12)16-4-3-10(13,14)15/h1-2,16H,3-4H2,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid?
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid has a molecular weight of 330.08 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid is sourced from PubChem (CID 107540282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).