4-[fluoro(methyl)amino]-2-methylbutanoic acid

C6H12FNO2 — CID 143059202

IUPAC4-[fluoro(methyl)amino]-2-methylbutanoic acid
SMILESCC(CCN(C)F)C(=O)O
InChIInChI=1S/C6H12FNO2/c1-5(6(9)10)3-4-8(2)7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyXYMJBBDECFJLMB-UHFFFAOYSA-N
MW149.16 g/mol
LogP0.91
Rot. Bonds4

About 4-[fluoro(methyl)amino]-2-methylbutanoic acid

4-[fluoro(methyl)amino]-2-methylbutanoic acid (PubChem CID 143059202) has the molecular formula C6H12FNO2 and a molecular weight of 149.16 g/mol. Its IUPAC name is 4-[fluoro(methyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[fluoro(methyl)amino]-2-methylbutanoic acid
PubChem CID143059202
Molecular FormulaC6H12FNO2
Molecular Weight149.16 g/mol
Exact Mass149.09
IUPAC Name4-[fluoro(methyl)amino]-2-methylbutanoic acid
SMILESCC(CCN(C)F)C(=O)O
InChIInChI=1S/C6H12FNO2/c1-5(6(9)10)3-4-8(2)7/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyXYMJBBDECFJLMB-UHFFFAOYSA-N
XLogP0.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)butyric acid
CID 239820
4-(Dimethylamino)-3-methylbutanoic acid hydrochloride
CID 137838643
3-((Dimethylamino)methyl)-4,4-difluorobutanoic acid hydrochloride
CID 155819878
2-(1-Methylazetidin-3-yl)acetic acid
CID 58669481
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
(2R)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151568
(2S)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151594
(2R)-4-(dimethylamino)-2-(trifluoromethyl)butanoic acid;hydrochloride
CID 124151602
Fluoro 4-(dimethylamino)-2-methylbutanoate
CID 142175062
4-[Fluoro(methyl)amino]butanoic acid
CID 142524263
4-[Ethyl(fluoro)amino]-2-methylbutanoic acid
CID 143120915
4-(Dimethylamino)-2-(fluoromethyl)butanoic acid
CID 145260125

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(methyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[fluoro(methyl)amino]-2-methylbutanoic acid (CID 143059202) is 4-[fluoro(methyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[fluoro(methyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[fluoro(methyl)amino]-2-methylbutanoic acid is CC(CCN(C)F)C(=O)O.
What is the InChIKey of 4-[fluoro(methyl)amino]-2-methylbutanoic acid?
The InChIKey is XYMJBBDECFJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO2/c1-5(6(9)10)3-4-8(2)7/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-[fluoro(methyl)amino]-2-methylbutanoic acid?
4-[fluoro(methyl)amino]-2-methylbutanoic acid has a molecular weight of 149.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(methyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 143059202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).