5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine

C16H13F3N2 — CID 154111444

IUPAC5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESFC(F)(F)N1CCN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H13F3N2/c17-16(18,19)21-11-10-20-15(12-6-2-1-3-7-12)13-8-4-5-9-14(13)21/h1-9H,10-11H2
InChIKeyNWXUVLQWRLDVNP-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.86
Rot. Bonds1

About 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine

5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (PubChem CID 154111444) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
PubChem CID154111444
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine
SMILESFC(F)(F)N1CCN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H13F3N2/c17-16(18,19)21-11-10-20-15(12-6-2-1-3-7-12)13-8-4-5-9-14(13)21/h1-9H,10-11H2
InChIKeyNWXUVLQWRLDVNP-UHFFFAOYSA-N
XLogP3.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine (CID 154111444) is 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is FC(F)(F)N1CCN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is NWXUVLQWRLDVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)21-11-10-20-15(12-6-2-1-3-7-12)13-8-4-5-9-14(13)21/h1-9H,10-11H2.
What are the key properties of 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine?
5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 290.29 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(trifluoromethyl)-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 154111444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).