2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine

C12H16ClFN2 — CID 83672660

IUPAC2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine
SMILESNCCC1CCCNc2c(Cl)cc(F)cc21
InChIInChI=1S/C12H16ClFN2/c13-11-7-9(14)6-10-8(3-4-15)2-1-5-16-12(10)11/h6-8,16H,1-5,15H2
InChIKeyDAPDFUNROLFBRO-UHFFFAOYSA-N
MW242.72 g/mol
LogP3.12
Rot. Bonds2

About 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine

2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine (PubChem CID 83672660) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine.

Molecular Properties

Compound Name2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine
PubChem CID83672660
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine
SMILESNCCC1CCCNc2c(Cl)cc(F)cc21
InChIInChI=1S/C12H16ClFN2/c13-11-7-9(14)6-10-8(3-4-15)2-1-5-16-12(10)11/h6-8,16H,1-5,15H2
InChIKeyDAPDFUNROLFBRO-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine?
The IUPAC name of 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine (CID 83672660) is 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine.
What is the SMILES notation for 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine?
The canonical SMILES for 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine is NCCC1CCCNc2c(Cl)cc(F)cc21.
What is the InChIKey of 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine?
The InChIKey is DAPDFUNROLFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c13-11-7-9(14)6-10-8(3-4-15)2-1-5-16-12(10)11/h6-8,16H,1-5,15H2.
What are the key properties of 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine?
2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine has a molecular weight of 242.72 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)ethanamine is sourced from PubChem (CID 83672660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).