3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid

C12H13BrF3NO4 — CID 129071634

IUPAC3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)(CC(=O)O)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrNO2.C2HF3O2/c1-10(12,6-9(13)14)7-3-2-4-8(11)5-7;3-2(4,5)1(6)7/h2-5H,6,12H2,1H3,(H,13,14);(H,6,7)
InChIKeyMXVCMZBCWAMURG-UHFFFAOYSA-N
MW372.14 g/mol
LogP2.73
Rot. Bonds3

About 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid

3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 129071634) has the molecular formula C12H13BrF3NO4 and a molecular weight of 372.14 g/mol. Its IUPAC name is 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID129071634
Molecular FormulaC12H13BrF3NO4
Molecular Weight372.14 g/mol
Exact Mass371.00
IUPAC Name3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)(CC(=O)O)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12BrNO2.C2HF3O2/c1-10(12,6-9(13)14)7-3-2-4-8(11)5-7;3-2(4,5)1(6)7/h2-5H,6,12H2,1H3,(H,13,14);(H,6,7)
InChIKeyMXVCMZBCWAMURG-UHFFFAOYSA-N
XLogP2.73
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
3-amino-3-(3-chlorophenyl)butanoic acid
CID 64664943
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
4-amino-4-(3-bromophenyl)pentan-1-ol
CID 116861781
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
CID 64527330
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
1-amino-1-(3-bromophenyl)propan-1-ol
CID 141222959
3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55271549
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
(3R)-3-amino-3-(2-fluoro-4-pyridinyl)butanoic acid
CID 55270877

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid (CID 129071634) is 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid is CC(N)(CC(=O)O)c1cccc(Br)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MXVCMZBCWAMURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2.C2HF3O2/c1-10(12,6-9(13)14)7-3-2-4-8(11)5-7;3-2(4,5)1(6)7/h2-5H,6,12H2,1H3,(H,13,14);(H,6,7).
What are the key properties of 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid?
3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 372.14 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129071634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).