2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine

C11H11F3N2O — CID 143800904

IUPAC2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NCCc2ccc(OC(F)(F)F)cc2N1
InChIInChI=1S/C11H11F3N2O/c1-7-15-5-4-8-2-3-9(6-10(8)16-7)17-11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyZSWRIKGEHMLLGY-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.97
Rot. Bonds1

About 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine

2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine (PubChem CID 143800904) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine.

Molecular Properties

Compound Name2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine
PubChem CID143800904
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine
SMILESCC1=NCCc2ccc(OC(F)(F)F)cc2N1
InChIInChI=1S/C11H11F3N2O/c1-7-15-5-4-8-2-3-9(6-10(8)16-7)17-11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyZSWRIKGEHMLLGY-UHFFFAOYSA-N
XLogP2.97
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine?
The IUPAC name of 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine (CID 143800904) is 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine.
What is the SMILES notation for 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine?
The canonical SMILES for 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine is CC1=NCCc2ccc(OC(F)(F)F)cc2N1.
What is the InChIKey of 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine?
The InChIKey is ZSWRIKGEHMLLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-7-15-5-4-8-2-3-9(6-10(8)16-7)17-11(12,13)14/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine?
2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine has a molecular weight of 244.22 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(trifluoromethoxy)-4,5-dihydro-1H-1,3-benzodiazepine is sourced from PubChem (CID 143800904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).