7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C12H12ClF3N2O2 — CID 59947962

IUPAC7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClF3N2O2/c1-2-18-6-11(20,12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)19/h3-5,20H,2,6H2,1H3,(H,17,19)
InChIKeyVFDOLOZDBOUAOS-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.96
Rot. Bonds1

About 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 59947962) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID59947962
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C12H12ClF3N2O2/c1-2-18-6-11(20,12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)19/h3-5,20H,2,6H2,1H3,(H,17,19)
InChIKeyVFDOLOZDBOUAOS-UHFFFAOYSA-N
XLogP2.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 59947962) is 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1CC(O)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is VFDOLOZDBOUAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c1-2-18-6-11(20,12(14,15)16)8-5-7(13)3-4-9(8)17-10(18)19/h3-5,20H,2,6H2,1H3,(H,17,19).
What are the key properties of 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 308.69 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 59947962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).