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

C10H5F3N2O — CID 54153964

IUPAC4-(trifluoromethyl)-1,3-benzodiazepin-2-one
SMILESO=c1nc(C(F)(F)F)cc2ccccc2n1
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H
InChIKeyOJSULOIZLZLEHE-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.01
Rot. Bonds

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

4-(trifluoromethyl)-1,3-benzodiazepin-2-one (PubChem CID 54153964) has the molecular formula C10H5F3N2O and a molecular weight of 226.16 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3-benzodiazepin-2-one
PubChem CID54153964
Molecular FormulaC10H5F3N2O
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name4-(trifluoromethyl)-1,3-benzodiazepin-2-one
SMILESO=c1nc(C(F)(F)F)cc2ccccc2n1
InChIInChI=1S/C10H5F3N2O/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H
InChIKeyOJSULOIZLZLEHE-UHFFFAOYSA-N
XLogP2.01
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Trifluoromethyl)benzimidazol-2-one
CID 15027773
4-(Trifluoromethyl)-1,3-benzodiazepine-2-thione
CID 54220801
5-(Trifluoromethyl)-1,3-benzodiazepin-2-one
CID 54457645
4-(Trifluoromethyl)benzimidazol-2-one
CID 69291375
3,3,4-trifluoro-4H-1-benzazepin-2-one
CID 170786805
4-Methyl-5-(trifluoromethyl)-1,3-benzodiazepin-2-one
CID 76105892

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,3-benzodiazepin-2-one?
The IUPAC name of 4-(trifluoromethyl)-1,3-benzodiazepin-2-one (CID 54153964) is 4-(trifluoromethyl)-1,3-benzodiazepin-2-one.
What is the SMILES notation for 4-(trifluoromethyl)-1,3-benzodiazepin-2-one?
The canonical SMILES for 4-(trifluoromethyl)-1,3-benzodiazepin-2-one is O=c1nc(C(F)(F)F)cc2ccccc2n1.
What is the InChIKey of 4-(trifluoromethyl)-1,3-benzodiazepin-2-one?
The InChIKey is OJSULOIZLZLEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O/c11-10(12,13)8-5-6-3-1-2-4-7(6)14-9(16)15-8/h1-5H.
What are the key properties of 4-(trifluoromethyl)-1,3-benzodiazepin-2-one?
4-(trifluoromethyl)-1,3-benzodiazepin-2-one has a molecular weight of 226.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3-benzodiazepin-2-one is sourced from PubChem (CID 54153964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).