3-(aminomethyl)-4,4,4-trifluorobutanoic acid

C5H8F3NO2 — CID 65439702

IUPAC3-(aminomethyl)-4,4,4-trifluorobutanoic acid
SMILESNCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)3(2-9)1-4(10)11/h3H,1-2,9H2,(H,10,11)
InChIKeyUJSHWEULYXPUCV-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.60
Rot. Bonds3

About 3-(aminomethyl)-4,4,4-trifluorobutanoic acid

3-(aminomethyl)-4,4,4-trifluorobutanoic acid (PubChem CID 65439702) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is 3-(aminomethyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,4,4-trifluorobutanoic acid
PubChem CID65439702
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name3-(aminomethyl)-4,4,4-trifluorobutanoic acid
SMILESNCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c6-5(7,8)3(2-9)1-4(10)11/h3H,1-2,9H2,(H,10,11)
InChIKeyUJSHWEULYXPUCV-UHFFFAOYSA-N
XLogP0.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Amino-3-methylbutanoic acid
CID 3539719
4-Amino-2-methylbutanoic acid
CID 3759025
(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
CID 96739926
3-(Aminomethyl)-4,4,5,5-tetrafluoropentanoic acid
CID 122181807
Butanoic acid, 4-amino-2-methyl-, (2S)-
CID 928193
(R)-4-amino-2-methylbutanoic acid
CID 928194
Butanoic acid, 4-amino-3-methyl-, (R)-
CID 6604938
(3S)-4-amino-3-methylbutanoic acid
CID 44313226
4-Amino-3-methylbutanoic acid hydrochloride
CID 13633386
4-Amino-2-methylbutanoic acid hydrochloride
CID 13633387
4-Amino-3,3-difluorobutanoic acid hydrochloride
CID 71757454
(R)-4-Amino-3-fluorobutanoic acid
CID 101453783

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(aminomethyl)-4,4,4-trifluorobutanoic acid (CID 65439702) is 3-(aminomethyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(aminomethyl)-4,4,4-trifluorobutanoic acid is NCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is UJSHWEULYXPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO2/c6-5(7,8)3(2-9)1-4(10)11/h3H,1-2,9H2,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
3-(aminomethyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 171.12 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 65439702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).