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

C16H17FN2O — CID 63330680

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline
SMILESNc1cccc(F)c1CN1CCOc2ccccc2C1
InChIInChI=1S/C16H17FN2O/c17-14-5-3-6-15(18)13(14)11-19-8-9-20-16-7-2-1-4-12(16)10-19/h1-7H,8-11,18H2
InChIKeyMDYIGMTVXLVAMP-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.80
Rot. Bonds2

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline (PubChem CID 63330680) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline
PubChem CID63330680
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline
SMILESNc1cccc(F)c1CN1CCOc2ccccc2C1
InChIInChI=1S/C16H17FN2O/c17-14-5-3-6-15(18)13(14)11-19-8-9-20-16-7-2-1-4-12(16)10-19/h1-7H,8-11,18H2
InChIKeyMDYIGMTVXLVAMP-UHFFFAOYSA-N
XLogP2.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 106268987
2-[(2-ethylmorpholin-4-yl)methyl]-3-fluoroaniline
CID 63330879
(1R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-fluorophenyl)ethanol
CID 124506000
4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 79706573
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methylfuran-2-yl]methanamine
CID 63193178
3-fluoro-2-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 63330878
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridinyl]hydrazine
CID 63192948
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
CID 107521114
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
CID 61218757

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline (CID 63330680) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline is Nc1cccc(F)c1CN1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline?
The InChIKey is MDYIGMTVXLVAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c17-14-5-3-6-15(18)13(14)11-19-8-9-20-16-7-2-1-4-12(16)10-19/h1-7H,8-11,18H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline has a molecular weight of 272.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline is sourced from PubChem (CID 63330680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).