2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid

C11H11BrF3NO2 — CID 114131875

IUPAC2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
SMILESCC(CC(F)(F)F)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-6(5-11(13,14)15)16-8-4-2-3-7(12)9(8)10(17)18/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyLPCTZWIJQWVPER-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.90
Rot. Bonds4

About 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid

2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid (PubChem CID 114131875) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
PubChem CID114131875
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
SMILESCC(CC(F)(F)F)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-6(5-11(13,14)15)16-8-4-2-3-7(12)9(8)10(17)18/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyLPCTZWIJQWVPER-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
CID 114888005
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
2-bromo-6-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 114159520
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 114888085
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid (CID 114131875) is 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid is CC(CC(F)(F)F)Nc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid?
The InChIKey is LPCTZWIJQWVPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-6(5-11(13,14)15)16-8-4-2-3-7(12)9(8)10(17)18/h2-4,6,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid?
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid is sourced from PubChem (CID 114131875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).