3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide

C11H18F2N4O — CID 115641552

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C11H18F2N4O/c1-8(2)16-10(18)3-4-14-7-9-15-5-6-17(9)11(12)13/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyBEUFQWKTCNNNFN-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.28
Rot. Bonds7

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide (PubChem CID 115641552) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
PubChem CID115641552
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1nccn1C(F)F
InChIInChI=1S/C11H18F2N4O/c1-8(2)16-10(18)3-4-14-7-9-15-5-6-17(9)11(12)13/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyBEUFQWKTCNNNFN-UHFFFAOYSA-N
XLogP1.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115577436
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115641598
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]prop-2-en-1-amine
CID 115641627
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
1-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81167978

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide (CID 115641552) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide?
The InChIKey is BEUFQWKTCNNNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-8(2)16-10(18)3-4-14-7-9-15-5-6-17(9)11(12)13/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,16,18).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide?
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide has a molecular weight of 260.29 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 115641552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).