3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid

C6H10F3NO4 — CID 174680083

IUPAC3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O2/c1-5-3-2-4(6)7;3-2(4,5)1(6)7/h5H,2-3H2,1H3,(H,6,7);(H,6,7)
InChIKeySRWBJDNSQLAZRR-UHFFFAOYSA-N
MW217.14 g/mol
LogP0.31
Rot. Bonds3

About 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 174680083) has the molecular formula C6H10F3NO4 and a molecular weight of 217.14 g/mol. Its IUPAC name is 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID174680083
Molecular FormulaC6H10F3NO4
Molecular Weight217.14 g/mol
Exact Mass217.06
IUPAC Name3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C4H9NO2.C2HF3O2/c1-5-3-2-4(6)7;3-2(4,5)1(6)7/h5H,2-3H2,1H3,(H,6,7);(H,6,7)
InChIKeySRWBJDNSQLAZRR-UHFFFAOYSA-N
XLogP0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-beta-alanine
CID 75891
N-(2-carboxyethyl)-beta-alanine
CID 10456
3-(Methylamino)propanoic acid hydrochloride
CID 45791941
2,2-Difluoro-3-(methylamino)propanoic acid hydrochloride
CID 73553978
3-(Ethylamino)propanoic acid
CID 12227201
3-(Propylamino)propanoic acid
CID 13859969
3-[(2,2,2-Trifluoroethyl)amino]propanoic acid
CID 28830237
2-Methyl-3-(2,2,2-trifluoroethylamino)propanoic acid
CID 43538586
4,4,4-Trifluoro-3-(methylamino)butanoic acid
CID 58790238
4,4,4-Trifluoro-3-(propan-2-ylamino)butanoic acid
CID 58866302
3-(2,2-Difluoroethylamino)propanoic acid
CID 60922030
2,2-Difluoro-3-(methylamino)propanoic acid
CID 73553979

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 174680083) is 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid is CNCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SRWBJDNSQLAZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C2HF3O2/c1-5-3-2-4(6)7;3-2(4,5)1(6)7/h5H,2-3H2,1H3,(H,6,7);(H,6,7).
What are the key properties of 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 217.14 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174680083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).