7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C12H11F3N2O — CID 611848

IUPAC7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C)NC(=O)CC(C(F)(F)F)=N2
InChIInChI=1S/C12H11F3N2O/c1-6-3-8-9(4-7(6)2)17-11(18)5-10(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyRFGHSTXLMDWLQJ-UHFFFAOYSA-N
MW256.23 g/mol
LogP3.28
Rot. Bonds

About 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 611848) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID611848
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C)NC(=O)CC(C(F)(F)F)=N2
InChIInChI=1S/C12H11F3N2O/c1-6-3-8-9(4-7(6)2)17-11(18)5-10(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,17,18)
InChIKeyRFGHSTXLMDWLQJ-UHFFFAOYSA-N
XLogP3.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 611848) is 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)F)=N2.
What is the InChIKey of 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RFGHSTXLMDWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-6-3-8-9(4-7(6)2)17-11(18)5-10(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,17,18).
What are the key properties of 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 256.23 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 611848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).