5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline

C15H14BrFN2O — CID 66112114

IUPAC5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C15H14BrFN2O/c16-11-7-13(18)14(8-12(11)17)19-5-6-20-15-4-2-1-3-10(15)9-19/h1-4,7-8H,5-6,9,18H2
InChIKeyKKFMHTKKSZUWMN-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.57
Rot. Bonds1

About 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline

5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline (PubChem CID 66112114) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
PubChem CID66112114
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CCOc2ccccc2C1
InChIInChI=1S/C15H14BrFN2O/c16-11-7-13(18)14(8-12(11)17)19-5-6-20-15-4-2-1-3-10(15)9-19/h1-4,7-8H,5-6,9,18H2
InChIKeyKKFMHTKKSZUWMN-UHFFFAOYSA-N
XLogP3.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.57
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 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline (CID 66112114) is 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline is Nc1cc(Br)c(F)cc1N1CCOc2ccccc2C1.
What is the InChIKey of 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline?
The InChIKey is KKFMHTKKSZUWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c16-11-7-13(18)14(8-12(11)17)19-5-6-20-15-4-2-1-3-10(15)9-19/h1-4,7-8H,5-6,9,18H2.
What are the key properties of 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline?
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline has a molecular weight of 337.19 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline is sourced from PubChem (CID 66112114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).