5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

C14H16F2N4 — CID 115311321

IUPAC5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFC(F)n1ccnc1CN1CCCNc2ccccc21
InChIInChI=1S/C14H16F2N4/c15-14(16)20-9-7-18-13(20)10-19-8-3-6-17-11-4-1-2-5-12(11)19/h1-2,4-5,7,9,14,17H,3,6,8,10H2
InChIKeyKRJDJZIZOZELDM-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.10
Rot. Bonds3

About 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 115311321) has the molecular formula C14H16F2N4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID115311321
Molecular FormulaC14H16F2N4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFC(F)n1ccnc1CN1CCCNc2ccccc21
InChIInChI=1S/C14H16F2N4/c15-14(16)20-9-7-18-13(20)10-19-8-3-6-17-11-4-1-2-5-12(11)19/h1-2,4-5,7,9,14,17H,3,6,8,10H2
InChIKeyKRJDJZIZOZELDM-UHFFFAOYSA-N
XLogP3.10
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104558374
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311455
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136529613
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,4-diazepane
CID 43144074
5-[(5-chloropyrazin-2-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 103055274
5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 116519857
5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311322
5-(imidazo[1,2-a]pyridin-2-ylmethyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311351
5-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311343
5-[(3-bromo-5-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311446
5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 107883138
5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 114346603

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 115311321) is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is FC(F)n1ccnc1CN1CCCNc2ccccc21.
What is the InChIKey of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is KRJDJZIZOZELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4/c15-14(16)20-9-7-18-13(20)10-19-8-3-6-17-11-4-1-2-5-12(11)19/h1-2,4-5,7,9,14,17H,3,6,8,10H2.
What are the key properties of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 278.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115311321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).