5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine

C16H12F3N3 — CID 15079734

IUPAC5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)11-6-7-13-12(8-11)15(21-9-14(20)22-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,22)
InChIKeyGAISEDVHTOHOCO-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.55
Rot. Bonds1

About 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine

5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine (PubChem CID 15079734) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine
PubChem CID15079734
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)11-6-7-13-12(8-11)15(21-9-14(20)22-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,22)
InChIKeyGAISEDVHTOHOCO-UHFFFAOYSA-N
XLogP3.55
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine (CID 15079734) is 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine is NC1=Nc2ccc(C(F)(F)F)cc2C(c2ccccc2)=NC1.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine?
The InChIKey is GAISEDVHTOHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c17-16(18,19)11-6-7-13-12(8-11)15(21-9-14(20)22-13)10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,22).
What are the key properties of 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine?
5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine has a molecular weight of 303.29 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(trifluoromethyl)-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 15079734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).