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

C12H13F3N2O — CID 115098409

IUPAC3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cccc(C(F)(F)F)c2NC1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2)6-16-8-5-3-4-7(12(13,14)15)9(8)17-10(11)18/h3-5,16H,6H2,1-2H3,(H,17,18)
InChIKeyVWKPVADAGUCUAK-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.10
Rot. Bonds

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

3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115098409) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115098409
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CNc2cccc(C(F)(F)F)c2NC1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2)6-16-8-5-3-4-7(12(13,14)15)9(8)17-10(11)18/h3-5,16H,6H2,1-2H3,(H,17,18)
InChIKeyVWKPVADAGUCUAK-UHFFFAOYSA-N
XLogP3.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-hydroxy-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098425
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
4-methyl-5-(trifluoromethyl)spiro[1,2-dihydroquinoxaline-3,1'-cyclopropane]
CID 115096893
3,3-diethyl-7-(trifluoromethyl)-1,2-dihydroindole
CID 106701959
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 115096863
5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
3,3-dimethyl-7-(trifluoromethyl)-1,2-dihydroquinolin-4-one
CID 19066385
2,4,4-trimethyl-8-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 117272157
3,3,6,7-tetramethyl-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 84623087
7-(trifluoromethyl)spiro[1,2-dihydroindole-3,1'-cyclobutane]
CID 106701762

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115098409) is 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one is CC1(C)CNc2cccc(C(F)(F)F)c2NC1=O.
What is the InChIKey of 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is VWKPVADAGUCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2)6-16-8-5-3-4-7(12(13,14)15)9(8)17-10(11)18/h3-5,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one?
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 258.24 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115098409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).