4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine

C11H9F3N2O — CID 102286742

IUPAC4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine
SMILESCOC1=Nc2ccccc2NC(C(F)(F)F)=C1
InChIInChI=1S/C11H9F3N2O/c1-17-10-6-9(11(12,13)14)15-7-4-2-3-5-8(7)16-10/h2-6,15H,1H3
InChIKeySOIDLUXCKCAWBO-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.23
Rot. Bonds

About 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine

4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine (PubChem CID 102286742) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine
PubChem CID102286742
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine
SMILESCOC1=Nc2ccccc2NC(C(F)(F)F)=C1
InChIInChI=1S/C11H9F3N2O/c1-17-10-6-9(11(12,13)14)15-7-4-2-3-5-8(7)16-10/h2-6,15H,1H3
InChIKeySOIDLUXCKCAWBO-UHFFFAOYSA-N
XLogP3.23
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine?
The IUPAC name of 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine (CID 102286742) is 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine?
The canonical SMILES for 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine is COC1=Nc2ccccc2NC(C(F)(F)F)=C1.
What is the InChIKey of 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine?
The InChIKey is SOIDLUXCKCAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-17-10-6-9(11(12,13)14)15-7-4-2-3-5-8(7)16-10/h2-6,15H,1H3.
What are the key properties of 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine?
4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine has a molecular weight of 242.20 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(trifluoromethyl)-1H-1,5-benzodiazepine is sourced from PubChem (CID 102286742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).