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

C16H16ClFN2 — CID 107883138

IUPAC5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1cc(CN2CCCNc3ccccc32)ccc1Cl
InChIInChI=1S/C16H16ClFN2/c17-13-7-6-12(10-14(13)18)11-20-9-3-8-19-15-4-1-2-5-16(15)20/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyNLIQSPLEROESRS-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.30
Rot. Bonds2

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

5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 107883138) has the molecular formula C16H16ClFN2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID107883138
Molecular FormulaC16H16ClFN2
Molecular Weight290.77 g/mol
Exact Mass290.10
IUPAC Name5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESFc1cc(CN2CCCNc3ccccc32)ccc1Cl
InChIInChI=1S/C16H16ClFN2/c17-13-7-6-12(10-14(13)18)11-20-9-3-8-19-15-4-1-2-5-16(15)20/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyNLIQSPLEROESRS-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 107883138) is 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is Fc1cc(CN2CCCNc3ccccc32)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is NLIQSPLEROESRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2/c17-13-7-6-12(10-14(13)18)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-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 290.77 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 107883138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).