1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C11H13F3N2 — CID 84726258

IUPAC1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCN1c2ccccc2CNCC1C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-16-9-5-3-2-4-8(9)6-15-7-10(16)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyQZRAMLXKISXKKW-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.16
Rot. Bonds

About 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 84726258) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID84726258
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCN1c2ccccc2CNCC1C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-16-9-5-3-2-4-8(9)6-15-7-10(16)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyQZRAMLXKISXKKW-UHFFFAOYSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 84726258) is 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CN1c2ccccc2CNCC1C(F)(F)F.
What is the InChIKey of 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QZRAMLXKISXKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-16-9-5-3-2-4-8(9)6-15-7-10(16)11(12,13)14/h2-5,10,15H,6-7H2,1H3.
What are the key properties of 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 230.23 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 84726258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).