7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C16H13F3N2O — CID 12001289

IUPAC7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14-12(7-11)8-20-9-15(22)21-14/h1-7,20H,8-9H2,(H,21,22)
InChIKeyGXZHTZYGDFPDQX-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.41
Rot. Bonds1

About 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 12001289) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID12001289
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14-12(7-11)8-20-9-15(22)21-14/h1-7,20H,8-9H2,(H,21,22)
InChIKeyGXZHTZYGDFPDQX-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 12001289) is 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is O=C1CNCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.
What is the InChIKey of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is GXZHTZYGDFPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14-12(7-11)8-20-9-15(22)21-14/h1-7,20H,8-9H2,(H,21,22).
What are the key properties of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 306.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 12001289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).