2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide

C12H16F5N3O — CID 138014050

IUPAC2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide
SMILESCCC(C)C(NC(=O)C(F)(F)c1nccn1C)C(F)(F)F
InChIInChI=1S/C12H16F5N3O/c1-4-7(2)8(12(15,16)17)19-10(21)11(13,14)9-18-5-6-20(9)3/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyWCGHIGGCRGAAPG-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.61
Rot. Bonds5

About 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide

2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide (PubChem CID 138014050) has the molecular formula C12H16F5N3O and a molecular weight of 313.27 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide
PubChem CID138014050
Molecular FormulaC12H16F5N3O
Molecular Weight313.27 g/mol
Exact Mass313.12
IUPAC Name2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide
SMILESCCC(C)C(NC(=O)C(F)(F)c1nccn1C)C(F)(F)F
InChIInChI=1S/C12H16F5N3O/c1-4-7(2)8(12(15,16)17)19-10(21)11(13,14)9-18-5-6-20(9)3/h5-8H,4H2,1-3H3,(H,19,21)
InChIKeyWCGHIGGCRGAAPG-UHFFFAOYSA-N
XLogP2.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
3,3-difluoro-3-(1-methylimidazol-2-yl)propan-1-amine
CID 83856334
4-methyl-4-(1-methylimidazol-2-yl)pentan-2-ol
CID 64718314
N-(1-cyclopropylethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 134042884
N,2-dimethyl-1-(1-methylimidazol-2-yl)butan-1-amine
CID 63974966
ethyl 2,2-difluoro-2-[(S)-(1-methylimidazol-2-yl)sulfinyl]acetate
CID 99982959
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
CID 96839916
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955
3-methyl-1-(1-methylimidazol-2-yl)-2-phenylpentan-1-one
CID 113218827
4,4,4-trifluoro-3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)-3-(1-methylimidazol-2-yl)butanamide
CID 56819567
2-methoxy-1-(1-methylimidazol-2-yl)propan-1-one
CID 79616410

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide?
The IUPAC name of 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide (CID 138014050) is 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide.
What is the SMILES notation for 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide?
The canonical SMILES for 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide is CCC(C)C(NC(=O)C(F)(F)c1nccn1C)C(F)(F)F.
What is the InChIKey of 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide?
The InChIKey is WCGHIGGCRGAAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5N3O/c1-4-7(2)8(12(15,16)17)19-10(21)11(13,14)9-18-5-6-20(9)3/h5-8H,4H2,1-3H3,(H,19,21).
What are the key properties of 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide?
2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide has a molecular weight of 313.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methylimidazol-2-yl)-N-(1,1,1-trifluoro-3-methylpentan-2-yl)acetamide is sourced from PubChem (CID 138014050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).