3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one

C11H7F3N2O — CID 19771752

IUPAC3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1CC(F)(F)F
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)5-9-10(17)16-8-4-2-1-3-7(8)6-15-9/h1-4,6H,5H2
InChIKeyYCKKAIJMYSUZNR-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.09
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one

3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one (PubChem CID 19771752) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
PubChem CID19771752
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1CC(F)(F)F
InChIInChI=1S/C11H7F3N2O/c12-11(13,14)5-9-10(17)16-8-4-2-1-3-7(8)6-15-9/h1-4,6H,5H2
InChIKeyYCKKAIJMYSUZNR-UHFFFAOYSA-N
XLogP2.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Trifluoromethyl)-1,4-benzodiazepin-2-one
CID 53752135
3-(Trifluoromethyl)-1,4-benzodiazepin-2-one
CID 53860837
3-Fluoro-1,4-benzodiazepin-2-one
CID 56978916
3,5-Bis(1-fluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 68315362
3,5-Bis(3-fluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 68315363
5-Fluoro-3-prop-2-enyl-1,4-benzodiazepin-2-one
CID 90083620
7-(Trifluoromethyl)-1,4-benzodiazepin-2-one
CID 153743194
3,3,4-trifluoro-4H-1-benzazepin-2-one
CID 170786805
4-(Trifluoromethyl)pyrrolo[2,3-c]pyridin-7-one
CID 171623188
3-(3-Fluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 173536279
3-(3,3-Difluoroprop-2-enyl)-1,4-benzodiazepin-2-one
CID 175206879
6-Fluoro-4-(trifluoromethyl)quinolin-2(1H)-one
CID 91809266

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one (CID 19771752) is 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one is O=c1nc2ccccc2cnc1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The InChIKey is YCKKAIJMYSUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c12-11(13,14)5-9-10(17)16-8-4-2-1-3-7(8)6-15-9/h1-4,6H,5H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one has a molecular weight of 240.18 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 19771752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).