5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C11H11F3N2O — CID 115098556

IUPAC5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN1CCC(=O)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H11F3N2O/c1-16-5-4-10(17)15-8-3-2-7(6-9(8)16)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyQCXGZCUKTZEIEW-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.48
Rot. Bonds

About 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 115098556) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID115098556
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN1CCC(=O)Nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C11H11F3N2O/c1-16-5-4-10(17)15-8-3-2-7(6-9(8)16)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyQCXGZCUKTZEIEW-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 115098556) is 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CN1CCC(=O)Nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is QCXGZCUKTZEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16-5-4-10(17)15-8-3-2-7(6-9(8)16)11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,17).
What are the key properties of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 115098556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).