7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C10H9F3N2O — CID 3496883

IUPAC7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)6-1-2-7-8(5-6)15-9(16)3-4-14-7/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyIQXBTFYYERUXCM-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.46
Rot. Bonds

About 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 3496883) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID3496883
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESO=C1CCNc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)6-1-2-7-8(5-6)15-9(16)3-4-14-7/h1-2,5,14H,3-4H2,(H,15,16)
InChIKeyIQXBTFYYERUXCM-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 3496883) is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is O=C1CCNc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is IQXBTFYYERUXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)6-1-2-7-8(5-6)15-9(16)3-4-14-7/h1-2,5,14H,3-4H2,(H,15,16).
What are the key properties of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 230.19 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 3496883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).