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

C10H15F2N3O2 — CID 79801645

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C10H15F2N3O2/c1-3-10(2,8(16)17)14-6-7-13-4-5-15(7)9(11)12/h4-5,9,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyZISIVINHLRHGPV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.62
Rot. Bonds6

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

2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid (PubChem CID 79801645) 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]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid
PubChem CID79801645
Molecular FormulaC10H15F2N3O2
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C10H15F2N3O2/c1-3-10(2,8(16)17)14-6-7-13-4-5-15(7)9(11)12/h4-5,9,14H,3,6H2,1-2H3,(H,16,17)
InChIKeyZISIVINHLRHGPV-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutanamide
CID 113429156
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethylaniline
CID 43111999
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]acetamide
CID 71883563
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]butan-2-amine
CID 43111973
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butan-1-ol
CID 43416447
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-(2-methylbutan-2-yl)acetamide
CID 87013837
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylaniline
CID 43112046
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(4-fluorophenoxy)-2-methylpropanamide
CID 100664586

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid (CID 79801645) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid is CCC(C)(NCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid?
The InChIKey is ZISIVINHLRHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-3-10(2,8(16)17)14-6-7-13-4-5-15(7)9(11)12/h4-5,9,14H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylbutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.62, 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]-2-methylbutanoic acid is sourced from PubChem (CID 79801645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).