8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H17BrFNO — CID 43764933

IUPAC8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(F)ccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H17BrFNO/c1-11-9-13(19)5-7-15(11)20-16-3-2-8-21-17-10-12(18)4-6-14(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3
InChIKeyZVFROSDRTMSBBH-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.22
Rot. Bonds2

About 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43764933) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43764933
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc(F)ccc1NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H17BrFNO/c1-11-9-13(19)5-7-15(11)20-16-3-2-8-21-17-10-12(18)4-6-14(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3
InChIKeyZVFROSDRTMSBBH-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-N-(2,4-dimethylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755767
8-bromo-N-(2-bromo-4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772561
N-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43195976
8-bromo-N-(2-chloro-4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43788821
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
CID 43762427
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764151
8-bromo-N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43762324
8-bromo-N-(4-iodophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773279
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-(3,3-dimethylcyclopentyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 114544223

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43764933) is 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc(F)ccc1NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZVFROSDRTMSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-11-9-13(19)5-7-15(11)20-16-3-2-8-21-17-10-12(18)4-6-14(16)17/h4-7,9-10,16,20H,2-3,8H2,1H3.
What are the key properties of 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 350.23 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(4-fluoro-2-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43764933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).