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

C12H11F3N2O2 — CID 23249069

IUPAC3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)c2ccccc2NC1=O
InChIInChI=1S/C12H11F3N2O2/c1-7-6-17(11(19)12(13,14)15)9-5-3-2-4-8(9)16-10(7)18/h2-5,7H,6H2,1H3,(H,16,18)
InChIKeyFSTRHNCNBQIHHN-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.17
Rot. Bonds

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

3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 23249069) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID23249069
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)c2ccccc2NC1=O
InChIInChI=1S/C12H11F3N2O2/c1-7-6-17(11(19)12(13,14)15)9-5-3-2-4-8(9)16-10(7)18/h2-5,7H,6H2,1H3,(H,16,18)
InChIKeyFSTRHNCNBQIHHN-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 23249069) is 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(C(=O)C(F)(F)F)c2ccccc2NC1=O.
What is the InChIKey of 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is FSTRHNCNBQIHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-6-17(11(19)12(13,14)15)9-5-3-2-4-8(9)16-10(7)18/h2-5,7H,6H2,1H3,(H,16,18).
What are the key properties of 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 272.23 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 23249069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).