5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

C17H12BrF3N2O — CID 159018610

IUPAC5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Br)c2ccccc2N1CC(F)(F)F
InChIInChI=1S/C17H12BrF3N2O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23(10-17(19,20)21)15(24)9-22-16/h1-8H,9-10H2
InChIKeyKDQJOVSGBWSNKP-UHFFFAOYSA-N
MW397.19 g/mol
LogP4.20
Rot. Bonds2

About 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 159018610) has the molecular formula C17H12BrF3N2O and a molecular weight of 397.19 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID159018610
Molecular FormulaC17H12BrF3N2O
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC Name5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Br)c2ccccc2N1CC(F)(F)F
InChIInChI=1S/C17H12BrF3N2O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23(10-17(19,20)21)15(24)9-22-16/h1-8H,9-10H2
InChIKeyKDQJOVSGBWSNKP-UHFFFAOYSA-N
XLogP4.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (CID 159018610) is 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2Br)c2ccccc2N1CC(F)(F)F.
What is the InChIKey of 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is KDQJOVSGBWSNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O/c18-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23(10-17(19,20)21)15(24)9-22-16/h1-8H,9-10H2.
What are the key properties of 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 397.19 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 159018610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).