2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H11BrF3NO2 — CID 79791391

IUPAC2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Br)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c1-10(9(17)18,11(13,14)15)16-6-7-2-4-8(12)5-3-7/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyKDQNAFNRQASEME-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791391) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791391
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Br)cc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c1-10(9(17)18,11(13,14)15)16-6-7-2-4-8(12)5-3-7/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyKDQNAFNRQASEME-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
CID 79789915
2-[(4-chlorophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790760
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
(2R)-2-[(4-bromophenyl)methylamino]-2-phenylpropanoic acid
CID 11727351
2-[(1-ethylpyrazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789662
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
N-[(4-bromophenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 104936890
3,3,3-trifluoro-2-(2-fluoroethylamino)-2-methylpropanoic acid
CID 80695608
2-[(5-bromopyridine-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793016
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299830

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791391) is 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCc1ccc(Br)cc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KDQNAFNRQASEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-10(9(17)18,11(13,14)15)16-6-7-2-4-8(12)5-3-7/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 326.11 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).