2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid

C10H15F2N3O2 — CID 43468209

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C10H15F2N3O2/c1-6(2)8(9(16)17)14-5-7-13-3-4-15(7)10(11)12/h3-4,6,8,10,14H,5H2,1-2H3,(H,16,17)
InChIKeyBHHLPHNUHQIPMK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.48
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid (PubChem CID 43468209) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid
PubChem CID43468209
Molecular FormulaC10H15F2N3O2
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C10H15F2N3O2/c1-6(2)8(9(16)17)14-5-7-13-3-4-15(7)10(11)12/h3-4,6,8,10,14H,5H2,1-2H3,(H,16,17)
InChIKeyBHHLPHNUHQIPMK-UHFFFAOYSA-N
XLogP1.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-imidazol-1-yl)butanoic acid
CID 19961525
methyl (2R)-2-(imidazole-1-carbonylamino)-3-methylbutanoate
CID 44306165
2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric acid methyl ester
CID 44306517
4,4,4-trifluoro-3-(1-methyl-1H-imidazol-2-yl)butanoic acid hydrochloride
CID 119031093
1-Carboxypropyl-3-methyl imidazolium bromide
CID 129831047
1-Carboxypropyl-3-methyl imidazolium chloride
CID 129831049
methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
CID 99778948
2-methyl-2-[[(3S)-3-(2-methylimidazol-1-yl)butanoyl]amino]propanoic acid
CID 125165974
2-[[4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 126838998
2,2-dimethyl-4-[[(3R)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]butanoic acid
CID 129559330
3,3-Difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)butanoic acid
CID 87199185
4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate
CID 141096086

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid (CID 43468209) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is BHHLPHNUHQIPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-6(2)8(9(16)17)14-5-7-13-3-4-15(7)10(11)12/h3-4,6,8,10,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).