N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine

C21H21F3N2 — CID 70606759

IUPACN-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
SMILESCC(C)CNC1C=NC=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C21H21F3N2/c1-14(2)11-26-20-13-25-12-19(17-5-3-4-6-18(17)20)15-7-9-16(10-8-15)21(22,23)24/h3-10,12-14,20,26H,11H2,1-2H3
InChIKeyWHSDSOHTXDMNAA-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.47
Rot. Bonds4

About N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine

N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine (PubChem CID 70606759) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
PubChem CID70606759
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC NameN-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
SMILESCC(C)CNC1C=NC=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C21H21F3N2/c1-14(2)11-26-20-13-25-12-19(17-5-3-4-6-18(17)20)15-7-9-16(10-8-15)21(22,23)24/h3-10,12-14,20,26H,11H2,1-2H3
InChIKeyWHSDSOHTXDMNAA-UHFFFAOYSA-N
XLogP5.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine?
The IUPAC name of N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine (CID 70606759) is N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine?
The canonical SMILES for N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine is CC(C)CNC1C=NC=C(c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine?
The InChIKey is WHSDSOHTXDMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2/c1-14(2)11-26-20-13-25-12-19(17-5-3-4-6-18(17)20)15-7-9-16(10-8-15)21(22,23)24/h3-10,12-14,20,26H,11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine?
N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine has a molecular weight of 358.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine is sourced from PubChem (CID 70606759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).