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

C16H16ClFN2 — CID 114857901

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFc1ccc(Cl)cc1CN1CCNCc2ccccc21
InChIInChI=1S/C16H16ClFN2/c17-14-5-6-15(18)13(9-14)11-20-8-7-19-10-12-3-1-2-4-16(12)20/h1-6,9,19H,7-8,10-11H2
InChIKeyAGTDIDCMUWGTIU-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.59
Rot. Bonds2

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

1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 114857901) has the molecular formula C16H16ClFN2 and a molecular weight of 290.77 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID114857901
Molecular FormulaC16H16ClFN2
Molecular Weight290.77 g/mol
Exact Mass290.10
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFc1ccc(Cl)cc1CN1CCNCc2ccccc21
InChIInChI=1S/C16H16ClFN2/c17-14-5-6-15(18)13(9-14)11-20-8-7-19-10-12-3-1-2-4-16(12)20/h1-6,9,19H,7-8,10-11H2
InChIKeyAGTDIDCMUWGTIU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 114857901) is 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Fc1ccc(Cl)cc1CN1CCNCc2ccccc21.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is AGTDIDCMUWGTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2/c17-14-5-6-15(18)13(9-14)11-20-8-7-19-10-12-3-1-2-4-16(12)20/h1-6,9,19H,7-8,10-11H2.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 290.77 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 114857901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).