4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline

C16H16BrFN2 — CID 116735912

IUPAC4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1cc(F)c(Br)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-7-3-6-11-4-1-2-5-12(11)10-20/h1-2,4-5,8-9H,3,6-7,10,19H2
InChIKeyQQAJTTCCLFHUNA-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.12
Rot. Bonds1

About 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline

4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (PubChem CID 116735912) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
PubChem CID116735912
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
SMILESNc1cc(F)c(Br)cc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-7-3-6-11-4-1-2-5-12(11)10-20/h1-2,4-5,8-9H,3,6-7,10,19H2
InChIKeyQQAJTTCCLFHUNA-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.12
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 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline (CID 116735912) is 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is Nc1cc(F)c(Br)cc1N1CCCc2ccccc2C1.
What is the InChIKey of 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
The InChIKey is QQAJTTCCLFHUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-13-8-16(15(19)9-14(13)18)20-7-3-6-11-4-1-2-5-12(11)10-20/h1-2,4-5,8-9H,3,6-7,10,19H2.
What are the key properties of 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline?
4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline has a molecular weight of 335.22 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline is sourced from PubChem (CID 116735912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).