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

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Related Compounds

2-(difluoromethoxy)-1-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134617209
2-(8-amino-6H-thieno[3,4-c]azepin-4-yl)-5-(trifluoromethyl)phenol
CID 167493121
ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492727
2-(4-amino-6H-furo[2,3-c]azepin-8-yl)-5-(trifluoromethyl)phenol
CID 167492850
1-(difluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118809084
5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492676
ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane
CID 167492858
ethane;4-[2-methoxy-4-(trifluoromethyl)phenyl]-N,1-dimethyl-6H-pyrazolo[4,5-c]azepin-8-amine
CID 167493171
2-(difluoromethoxy)-6-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]pyridine
CID 118854023
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
3-[[[5-(2-aminoprop-1-enyl)-6-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]amino]methyl]-1-methylcyclobutan-1-ol
CID 174103673
4-[5-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-2,6-dimethylmorpholine
CID 174225660

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).