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

C16H13F3N2O — CID 12001746

IUPAC7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1CCNc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)20-8-7-15(22)21-13/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyHEUMUSGEDVWQAO-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.13
Rot. Bonds1

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

7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 12001746) 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-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID12001746
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESO=C1CCNc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)20-8-7-15(22)21-13/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyHEUMUSGEDVWQAO-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-1,5-benzodiazepin-2-one?
The IUPAC name of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 12001746) is 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is O=C1CCNc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N1.
What is the InChIKey of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is HEUMUSGEDVWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)12-4-1-10(2-5-12)11-3-6-13-14(9-11)20-8-7-15(22)21-13/h1-6,9,20H,7-8H2,(H,21,22).
What are the key properties of 7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 306.29 g/mol, XLogP of 4.13, 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-1,5-benzodiazepin-2-one is sourced from PubChem (CID 12001746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).