3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C11H9BrF3NO3 — CID 2766043

IUPAC3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChIKeyPIQSBWMNNDGWPH-UHFFFAOYSA-N
MW340.10 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 2766043) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.10 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID2766043
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.10 g/mol
Exact Mass338.97
IUPAC Name3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChIKeyPIQSBWMNNDGWPH-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 7084661
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 7009520
(3S)-3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 7014996
3-(4-bromophenyl)-3-[(2,2-dimethylcyclopropanecarbonyl)amino]propanoic acid
CID 120516132
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
CID 103804023
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
CID 75513310
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 2766043) is 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CC(NC(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is PIQSBWMNNDGWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18).
What are the key properties of 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 340.10 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 2766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).