1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C15H19F3N2O2 — CID 96569665

IUPAC1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-11-7-19(2)13-6-4-3-5-12(13)8-20(11)14(21)9-22-10-15(16,17)18/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyIGDYVNFVQSTEGY-LLVKDONJSA-N
MW316.32 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 96569665) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID96569665
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)COCC(F)(F)F
InChIInChI=1S/C15H19F3N2O2/c1-11-7-19(2)13-6-4-3-5-12(13)8-20(11)14(21)9-22-10-15(16,17)18/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1
InChIKeyIGDYVNFVQSTEGY-LLVKDONJSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 96569665) is 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is C[C@@H]1CN(C)c2ccccc2CN1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is IGDYVNFVQSTEGY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-11-7-19(2)13-6-4-3-5-12(13)8-20(11)14(21)9-22-10-15(16,17)18/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 316.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 96569665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).