7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine

C13H17F3N2O — CID 67263815

IUPAC7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC(F)(F)F)CC2
InChIInChI=1S/C13H17F3N2O/c1-19-12-7-10-3-5-18(8-13(14,15)16)4-2-9(10)6-11(12)17/h6-7H,2-5,8,17H2,1H3
InChIKeyXDUNAGBXFWFBHZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.24
Rot. Bonds2

About 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine

7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 67263815) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID67263815
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC(F)(F)F)CC2
InChIInChI=1S/C13H17F3N2O/c1-19-12-7-10-3-5-18(8-13(14,15)16)4-2-9(10)6-11(12)17/h6-7H,2-5,8,17H2,1H3
InChIKeyXDUNAGBXFWFBHZ-UHFFFAOYSA-N
XLogP2.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 67263815) is 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine.
What is the SMILES notation for 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine is COc1cc2c(cc1N)CCN(CC(F)(F)F)CC2.
What is the InChIKey of 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is XDUNAGBXFWFBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-12-7-10-3-5-18(8-13(14,15)16)4-2-9(10)6-11(12)17/h6-7H,2-5,8,17H2,1H3.
What are the key properties of 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 274.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 67263815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).