1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H17F3N2 — CID 21484730

IUPAC1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNC(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H17F3N2/c1-22-10-9-21-16(12-5-3-2-4-6-12)14-11-13(17(18,19)20)7-8-15(14)22/h2-8,11,16,21H,9-10H2,1H3
InChIKeyMFNBCCUFVZXJBU-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.83
Rot. Bonds1

About 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 21484730) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID21484730
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNC(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H17F3N2/c1-22-10-9-21-16(12-5-3-2-4-6-12)14-11-13(17(18,19)20)7-8-15(14)22/h2-8,11,16,21H,9-10H2,1H3
InChIKeyMFNBCCUFVZXJBU-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 21484730) is 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CN1CCNC(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is MFNBCCUFVZXJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-22-10-9-21-16(12-5-3-2-4-6-12)14-11-13(17(18,19)20)7-8-15(14)22/h2-8,11,16,21H,9-10H2,1H3.
What are the key properties of 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 306.33 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 21484730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).