5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

C16H16F2N2 — CID 115311322

IUPAC5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1ccc(CN2CCCNc3ccccc32)c(F)c1
InChIInChI=1S/C16H16F2N2/c17-13-7-6-12(14(18)10-13)11-20-9-3-8-19-15-4-1-2-5-16(15)20/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyJHHSSCYNAZVLNS-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.79
Rot. Bonds2

About 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 115311322) has the molecular formula C16H16F2N2 and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID115311322
Molecular FormulaC16H16F2N2
Molecular Weight274.31 g/mol
Exact Mass274.13
IUPAC Name5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1ccc(CN2CCCNc3ccccc32)c(F)c1
InChIInChI=1S/C16H16F2N2/c17-13-7-6-12(14(18)10-13)11-20-9-3-8-19-15-4-1-2-5-16(15)20/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyJHHSSCYNAZVLNS-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 114346603
5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 102877852
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
CID 115311380
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-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 116519857
4-[(2,5-dichlorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 65317921
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311321
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzamide
CID 115311326
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311455
5-[(5-chloropyrazin-2-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 103055274
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 95362471

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 115311322) is 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Fc1ccc(CN2CCCNc3ccccc32)c(F)c1.
What is the InChIKey of 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is JHHSSCYNAZVLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2/c17-13-7-6-12(14(18)10-13)11-20-9-3-8-19-15-4-1-2-5-16(15)20/h1-2,4-7,10,19H,3,8-9,11H2.
What are the key properties of 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 274.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115311322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).