1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol

C12H19F2N3O — CID 107407909

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H19F2N3O/c1-12(18)3-2-6-16(7-4-12)9-10-15-5-8-17(10)11(13)14/h5,8,11,18H,2-4,6-7,9H2,1H3
InChIKeyUKYIAZNTSASFGY-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.02
Rot. Bonds3

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol (PubChem CID 107407909) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol
PubChem CID107407909
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H19F2N3O/c1-12(18)3-2-6-16(7-4-12)9-10-15-5-8-17(10)11(13)14/h5,8,11,18H,2-4,6-7,9H2,1H3
InChIKeyUKYIAZNTSASFGY-UHFFFAOYSA-N
XLogP2.02
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol (CID 107407909) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol?
The InChIKey is UKYIAZNTSASFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-12(18)3-2-6-16(7-4-12)9-10-15-5-8-17(10)11(13)14/h5,8,11,18H,2-4,6-7,9H2,1H3.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol has a molecular weight of 259.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107407909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).