3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

C12H18F2N4O — CID 115577436

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1nccn1C(F)F)N1CCCC1
InChIInChI=1S/C12H18F2N4O/c13-12(14)18-8-5-16-10(18)9-15-4-3-11(19)17-6-1-2-7-17/h5,8,12,15H,1-4,6-7,9H2
InChIKeyDQBDUOVLHMFHBN-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.38
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115577436) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115577436
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1nccn1C(F)F)N1CCCC1
InChIInChI=1S/C12H18F2N4O/c13-12(14)18-8-5-16-10(18)9-15-4-3-11(19)17-6-1-2-7-17/h5,8,12,15H,1-4,6-7,9H2
InChIKeyDQBDUOVLHMFHBN-UHFFFAOYSA-N
XLogP1.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 55024779
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
CID 115641552
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 114527749
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
1-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81167978
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
CID 115641541
3-(pyridin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 28654758

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115577436) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1nccn1C(F)F)N1CCCC1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DQBDUOVLHMFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c13-12(14)18-8-5-16-10(18)9-15-4-3-11(19)17-6-1-2-7-17/h5,8,12,15H,1-4,6-7,9H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 272.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115577436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).