[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol

C12H19F2N3O — CID 116637538

IUPAC[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H19F2N3O/c13-12(14)17-7-5-15-11(17)8-16-6-3-1-2-4-10(16)9-18/h5,7,10,12,18H,1-4,6,8-9H2
InChIKeyHRLOOXKUBNXLMF-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.02
Rot. Bonds4

About [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol

[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol (PubChem CID 116637538) 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]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol
PubChem CID116637538
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1nccn1C(F)F
InChIInChI=1S/C12H19F2N3O/c13-12(14)17-7-5-15-11(17)8-16-6-3-1-2-4-10(16)9-18/h5,7,10,12,18H,1-4,6,8-9H2
InChIKeyHRLOOXKUBNXLMF-UHFFFAOYSA-N
XLogP2.02
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-2-yl]methyl]-2-methylpropan-1-amine
CID 63854954
ethyl (2S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-2-carboxylate
CID 124545322
[1-[(1-benzylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 110898884
[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103353045
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
[(2S)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 65417436
[1-[(5-chloro-1-methylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 60685083
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]morpholin-2-yl]methanol
CID 113251773
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane
CID 43144074
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propan-1-ol
CID 111544146

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol (CID 116637538) is [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol is OCC1CCCCCN1Cc1nccn1C(F)F.
What is the InChIKey of [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol?
The InChIKey is HRLOOXKUBNXLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c13-12(14)17-7-5-15-11(17)8-16-6-3-1-2-4-10(16)9-18/h5,7,10,12,18H,1-4,6,8-9H2.
What are the key properties of [1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol?
[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]azepan-2-yl]methanol has a molecular weight of 259.30 g/mol, XLogP of 2.02, 4 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]azepan-2-yl]methanol is sourced from PubChem (CID 116637538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).