1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one

C13H15F2N3O — CID 79105010

IUPAC1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H15F2N3O/c1-2-3-11(19)10-4-6-17(8-10)9-12-16-5-7-18(12)13(14)15/h4-8,13H,2-3,9H2,1H3
InChIKeyVECDAVIQEGFMCS-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.11
Rot. Bonds6

About 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one

1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one (PubChem CID 79105010) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one
PubChem CID79105010
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H15F2N3O/c1-2-3-11(19)10-4-6-17(8-10)9-12-16-5-7-18(12)13(14)15/h4-8,13H,2-3,9H2,1H3
InChIKeyVECDAVIQEGFMCS-UHFFFAOYSA-N
XLogP3.11
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one (CID 79105010) is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(Cc2nccn2C(F)F)c1.
What is the InChIKey of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one?
The InChIKey is VECDAVIQEGFMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-2-3-11(19)10-4-6-17(8-10)9-12-16-5-7-18(12)13(14)15/h4-8,13H,2-3,9H2,1H3.
What are the key properties of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one?
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79105010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).