1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane

C10H16F2N4 — CID 43144074

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane
SMILESFC(F)n1ccnc1CN1CCCNCC1
InChIInChI=1S/C10H16F2N4/c11-10(12)16-7-4-14-9(16)8-15-5-1-2-13-3-6-15/h4,7,10,13H,1-3,5-6,8H2
InChIKeyOCAFGPZTLRTRAZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds3

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane (PubChem CID 43144074) has the molecular formula C10H16F2N4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane
PubChem CID43144074
Molecular FormulaC10H16F2N4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane
SMILESFC(F)n1ccnc1CN1CCCNCC1
InChIInChI=1S/C10H16F2N4/c11-10(12)16-7-4-14-9(16)8-15-5-1-2-13-3-6-15/h4,7,10,13H,1-3,5-6,8H2
InChIKeyOCAFGPZTLRTRAZ-UHFFFAOYSA-N
XLogP1.07
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propan-1-ol
CID 111544146
(2R)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylpiperazine
CID 82713988
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311321
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
N-[[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 63848303
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]-N-methylmethanamine;dihydrochloride
CID 119922574
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 71900678
[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 111109189
(3S)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-phenylpiperidin-3-amine
CID 124610098
1-[(1-tert-butylimidazol-2-yl)methyl]piperazine
CID 174287365
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]morpholin-2-yl]methanol
CID 113251773

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane (CID 43144074) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane is FC(F)n1ccnc1CN1CCCNCC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane?
The InChIKey is OCAFGPZTLRTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4/c11-10(12)16-7-4-14-9(16)8-15-5-1-2-13-3-6-15/h4,7,10,13H,1-3,5-6,8H2.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane has a molecular weight of 230.26 g/mol, XLogP of 1.07, 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]-1,4-diazepane is sourced from PubChem (CID 43144074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).