2-(aminomethyl)-3,3-difluorobutanoic acid

C5H9F2NO2 — CID 105429828

IUPAC2-(aminomethyl)-3,3-difluorobutanoic acid
SMILESCC(F)(F)C(CN)C(=O)O
InChIInChI=1S/C5H9F2NO2/c1-5(6,7)3(2-8)4(9)10/h3H,2,8H2,1H3,(H,9,10)
InChIKeyIMUOXHHMOSJPEV-UHFFFAOYSA-N
MW153.13 g/mol
LogP0.30
Rot. Bonds3

About 2-(aminomethyl)-3,3-difluorobutanoic acid

2-(aminomethyl)-3,3-difluorobutanoic acid (PubChem CID 105429828) has the molecular formula C5H9F2NO2 and a molecular weight of 153.13 g/mol. Its IUPAC name is 2-(aminomethyl)-3,3-difluorobutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3,3-difluorobutanoic acid
PubChem CID105429828
Molecular FormulaC5H9F2NO2
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Name2-(aminomethyl)-3,3-difluorobutanoic acid
SMILESCC(F)(F)C(CN)C(=O)O
InChIInChI=1S/C5H9F2NO2/c1-5(6,7)3(2-8)4(9)10/h3H,2,8H2,1H3,(H,9,10)
InChIKeyIMUOXHHMOSJPEV-UHFFFAOYSA-N
XLogP0.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
CID 154825637
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
4,4,4-trifluoro-2-(2-fluoropropan-2-yl)butanoic acid
CID 84776651
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
3,3-difluoro-2-methylbutan-1-amine
CID 84647801
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
N-[(2R)-1-aminopropan-2-yl]-2-fluoro-2-methylpropanamide
CID 130562063
2-amino-4,4-difluoropentanoic acid;hydrochloride
CID 87665395
2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
(2S,3S)-2-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 86654985

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,3-difluorobutanoic acid?
The IUPAC name of 2-(aminomethyl)-3,3-difluorobutanoic acid (CID 105429828) is 2-(aminomethyl)-3,3-difluorobutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3,3-difluorobutanoic acid?
The canonical SMILES for 2-(aminomethyl)-3,3-difluorobutanoic acid is CC(F)(F)C(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3,3-difluorobutanoic acid?
The InChIKey is IMUOXHHMOSJPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2/c1-5(6,7)3(2-8)4(9)10/h3H,2,8H2,1H3,(H,9,10).
What are the key properties of 2-(aminomethyl)-3,3-difluorobutanoic acid?
2-(aminomethyl)-3,3-difluorobutanoic acid has a molecular weight of 153.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,3-difluorobutanoic acid is sourced from PubChem (CID 105429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).