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

C11H17F2N3O2 — CID 43619401

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C11H17F2N3O2/c1-3-4-11(2,9(17)18)15-7-8-14-5-6-16(8)10(12)13/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyGUYYSNAOJVYHOJ-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.01
Rot. Bonds7

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid (PubChem CID 43619401) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid
PubChem CID43619401
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C11H17F2N3O2/c1-3-4-11(2,9(17)18)15-7-8-14-5-6-16(8)10(12)13/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyGUYYSNAOJVYHOJ-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Butyl-2,3-dimethylimidazolium (s)-2-pyrrolidinecarboxylic acid salt
CID 132471902
Tert-butyl 1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]cyclopentane-1-carboxylate
CID 56806100
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
3,3-Difluoro-2-(3-prop-2-enylimidazol-3-ium-1-yl)pentanoic acid
CID 87199263
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid
CID 122585934
1-[2-(Trifluoromethyl)imidazol-1-yl]cyclopropane-1-carboxylic acid
CID 171833140
(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175991648
1-[2-(Difluoromethyl)imidazol-1-yl]cyclopropane-1-carboxylic acid
CID 176261241
1-Butyl-3-methylimidazolium l-leucinate
CID 129846578
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate
CID 11476209

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid (CID 43619401) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid?
The InChIKey is GUYYSNAOJVYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-3-4-11(2,9(17)18)15-7-8-14-5-6-16(8)10(12)13/h5-6,10,15H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpentanoic acid has a molecular weight of 261.27 g/mol, XLogP of 2.01, 7 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]-2-methylpentanoic acid is sourced from PubChem (CID 43619401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).