5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C11H11F3N2O — CID 115098284

IUPAC5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN1CCC(=O)Nc2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H11F3N2O/c1-16-6-5-9(17)15-8-4-2-3-7(10(8)16)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyOBTTUDOULHZGFL-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.48
Rot. Bonds

About 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 115098284) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID115098284
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCN1CCC(=O)Nc2cccc(C(F)(F)F)c21
InChIInChI=1S/C11H11F3N2O/c1-16-6-5-9(17)15-8-4-2-3-7(10(8)16)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,17)
InChIKeyOBTTUDOULHZGFL-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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Related Compounds

5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 115098556
5-cyclopropyl-6-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 115554226
4-methyl-5-(trifluoromethyl)spiro[1,2-dihydroquinoxaline-3,1'-cyclopropane]
CID 115096893
5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 21029392
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
2-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 66734718
4-methyl-5-(trifluoromethyl)spiro[1,2-dihydroquinoxaline-3,1'-cyclohexane]
CID 115097937
5-(2-aminoacetyl)-6-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627467
1-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 79777682
6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 115098413
2-oxo-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-6-carboxylic acid
CID 115933758

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 115098284) is 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CN1CCC(=O)Nc2cccc(C(F)(F)F)c21.
What is the InChIKey of 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is OBTTUDOULHZGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16-6-5-9(17)15-8-4-2-3-7(10(8)16)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,17).
What are the key properties of 5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-methyl-6-(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-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 115098284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).