(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid

C5H9F2NO2 — CID 100622059

IUPAC(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid
SMILESNCC(CC(=O)O)C(F)F
InChIInChI=1S/C5H9F2NO2/c6-5(7)3(2-8)1-4(9)10/h3,5H,1-2,8H2,(H,9,10)
InChIKeyDKICLHIPRMMYGM-UHFFFAOYSA-N
MW153.13 g/mol
LogP0.30
Rot. Bonds4

About (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid

(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid (PubChem CID 100622059) has the molecular formula C5H9F2NO2 and a molecular weight of 153.13 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid
PubChem CID100622059
Molecular FormulaC5H9F2NO2
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Name(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid
SMILESNCC(CC(=O)O)C(F)F
InChIInChI=1S/C5H9F2NO2/c6-5(7)3(2-8)1-4(9)10/h3,5H,1-2,8H2,(H,9,10)
InChIKeyDKICLHIPRMMYGM-UHFFFAOYSA-N
XLogP0.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 50.30
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 (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid (CID 100622059) is (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid is NCC(CC(=O)O)C(F)F.
What is the InChIKey of (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid?
The InChIKey is DKICLHIPRMMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2/c6-5(7)3(2-8)1-4(9)10/h3,5H,1-2,8H2,(H,9,10).
What are the key properties of (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid?
(3S)-3-(aminomethyl)-4,4-difluorobutanoic acid has a molecular weight of 153.13 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 100622059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).