3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C12H16F2N2 — CID 58289872

IUPAC3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESNc1ccc2c(c1)CCN(CC(F)F)CC2
InChIInChI=1S/C12H16F2N2/c13-12(14)8-16-5-3-9-1-2-11(15)7-10(9)4-6-16/h1-2,7,12H,3-6,8,15H2
InChIKeyPJTNEWCQAXWGKU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.93
Rot. Bonds2

About 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine

3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 58289872) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID58289872
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESNc1ccc2c(c1)CCN(CC(F)F)CC2
InChIInChI=1S/C12H16F2N2/c13-12(14)8-16-5-3-9-1-2-11(15)7-10(9)4-6-16/h1-2,7,12H,3-6,8,15H2
InChIKeyPJTNEWCQAXWGKU-UHFFFAOYSA-N
XLogP1.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 58289872) is 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is Nc1ccc2c(c1)CCN(CC(F)F)CC2.
What is the InChIKey of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is PJTNEWCQAXWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c13-12(14)8-16-5-3-9-1-2-11(15)7-10(9)4-6-16/h1-2,7,12H,3-6,8,15H2.
What are the key properties of 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 226.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 58289872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).