1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol

C13H17F2N3O — CID 79097687

IUPAC1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H17F2N3O/c1-9(2)12(19)10-3-5-17(7-10)8-11-16-4-6-18(11)13(14)15/h3-7,9,12-13,19H,8H2,1-2H3
InChIKeySRLABTLPUFZOPO-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.82
Rot. Bonds5

About 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79097687) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79097687
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2nccn2C(F)F)c1
InChIInChI=1S/C13H17F2N3O/c1-9(2)12(19)10-3-5-17(7-10)8-11-16-4-6-18(11)13(14)15/h3-7,9,12-13,19H,8H2,1-2H3
InChIKeySRLABTLPUFZOPO-UHFFFAOYSA-N
XLogP2.82
TPSA42.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
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]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol (CID 79097687) is 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol is CC(C)C(O)c1ccn(Cc2nccn2C(F)F)c1.
What is the InChIKey of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is SRLABTLPUFZOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-9(2)12(19)10-3-5-17(7-10)8-11-16-4-6-18(11)13(14)15/h3-7,9,12-13,19H,8H2,1-2H3.
What are the key properties of 1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 269.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 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]-2-methylpropan-1-ol is sourced from PubChem (CID 79097687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).