3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C13H15F3N2O — CID 83218460

IUPAC3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC(C)C1CNc2cc(C(F)(F)F)ccc2C(=O)N1
InChIInChI=1S/C13H15F3N2O/c1-7(2)11-6-17-10-5-8(13(14,15)16)3-4-9(10)12(19)18-11/h3-5,7,11,17H,6H2,1-2H3,(H,18,19)
InChIKeyPGUFLUDNXBYNQR-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.89
Rot. Bonds1

About 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83218460) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83218460
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC(C)C1CNc2cc(C(F)(F)F)ccc2C(=O)N1
InChIInChI=1S/C13H15F3N2O/c1-7(2)11-6-17-10-5-8(13(14,15)16)3-4-9(10)12(19)18-11/h3-5,7,11,17H,6H2,1-2H3,(H,18,19)
InChIKeyPGUFLUDNXBYNQR-UHFFFAOYSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83218460) is 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is CC(C)C1CNc2cc(C(F)(F)F)ccc2C(=O)N1.
What is the InChIKey of 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is PGUFLUDNXBYNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-7(2)11-6-17-10-5-8(13(14,15)16)3-4-9(10)12(19)18-11/h3-5,7,11,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 272.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83218460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).