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

C5H8F3NO2 — CID 96739926

IUPAC(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
SMILESNC[C@@H](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)/t3-/m1/s1
InChIKeyUJSHWEULYXPUCV-GSVOUGTGSA-N
MW171.12 g/mol
LogP0.60
Rot. Bonds3

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

(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid (PubChem CID 96739926) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
PubChem CID96739926
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name(3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid
SMILESNC[C@@H](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)/t3-/m1/s1
InChIKeyUJSHWEULYXPUCV-GSVOUGTGSA-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
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
4-Amino-2-fluorobutanoic acid
CID 2735915

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid (CID 96739926) is (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid is NC[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is UJSHWEULYXPUCV-GSVOUGTGSA-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)/t3-/m1/s1.
What are the key properties of (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid?
(3R)-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 (3R)-3-(aminomethyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 96739926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).