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

C12H13F3N2O — CID 115502340

IUPAC2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C12H13F3N2O/c1-11(2)6-10(18)16-9-5-7(12(13,14)15)3-4-8(9)17-11/h3-5,17H,6H2,1-2H3,(H,16,18)
InChIKeyYFUJOVPMICXCGC-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.24
Rot. Bonds

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

2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 115502340) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID115502340
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1(C)CC(=O)Nc2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C12H13F3N2O/c1-11(2)6-10(18)16-9-5-7(12(13,14)15)3-4-8(9)17-11/h3-5,17H,6H2,1-2H3,(H,16,18)
InChIKeyYFUJOVPMICXCGC-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
CID 115502337
3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
CID 115502336
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
CID 115095228
3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502358
3,3-dimethyl-7-(trifluoromethyl)-1,2-dihydroquinolin-4-one
CID 19066385
5-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 115098556
4-methyl-4-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 64666853
7-(trifluoromethyl)spiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclohexane]
CID 115502365
3,3-difluoro-6-(trifluoromethyl)-2,4-dihydro-1H-quinoline
CID 22735233
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 12001289
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one (CID 115502340) is 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one is CC1(C)CC(=O)Nc2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is YFUJOVPMICXCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2)6-10(18)16-9-5-7(12(13,14)15)3-4-8(9)17-11/h3-5,17H,6H2,1-2H3,(H,16,18).
What are the key properties of 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one?
2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 258.24 g/mol, XLogP of 3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115502340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).