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

C18H13F5N2O — CID 167493028

IUPAC1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
SMILESNC1=CCN=C(c2ccc(C(F)(F)F)cc2OC(F)F)c2ccccc21
InChIInChI=1S/C18H13F5N2O/c19-17(20)26-15-9-10(18(21,22)23)5-6-13(15)16-12-4-2-1-3-11(12)14(24)7-8-25-16/h1-7,9,17H,8,24H2
InChIKeyHQMWXUABBJNGES-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.46
Rot. Bonds3

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

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine (PubChem CID 167493028) has the molecular formula C18H13F5N2O and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
PubChem CID167493028
Molecular FormulaC18H13F5N2O
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Name1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
SMILESNC1=CCN=C(c2ccc(C(F)(F)F)cc2OC(F)F)c2ccccc21
InChIInChI=1S/C18H13F5N2O/c19-17(20)26-15-9-10(18(21,22)23)5-6-13(15)16-12-4-2-1-3-11(12)14(24)7-8-25-16/h1-7,9,17H,8,24H2
InChIKeyHQMWXUABBJNGES-UHFFFAOYSA-N
XLogP4.46
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine (CID 167493028) is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine is NC1=CCN=C(c2ccc(C(F)(F)F)cc2OC(F)F)c2ccccc21.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine?
The InChIKey is HQMWXUABBJNGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O/c19-17(20)26-15-9-10(18(21,22)23)5-6-13(15)16-12-4-2-1-3-11(12)14(24)7-8-25-16/h1-7,9,17H,8,24H2.
What are the key properties of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine?
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine has a molecular weight of 368.31 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine is sourced from PubChem (CID 167493028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).