(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine

C12H12BrF2NO2 — CID 53484361

IUPAC(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine
SMILESFC(F)CO/N=C1\CCCOc2ccc(Br)cc21
InChIInChI=1S/C12H12BrF2NO2/c13-8-3-4-11-9(6-8)10(2-1-5-17-11)16-18-7-12(14)15/h3-4,6,12H,1-2,5,7H2/b16-10+
InChIKeyHECWEZUQMFXEAB-MHWRWJLKSA-N
MW320.13 g/mol
LogP3.61
Rot. Bonds3

About (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine

(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine (PubChem CID 53484361) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine.

Molecular Properties

Compound Name(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine
PubChem CID53484361
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine
SMILESFC(F)CO/N=C1\CCCOc2ccc(Br)cc21
InChIInChI=1S/C12H12BrF2NO2/c13-8-3-4-11-9(6-8)10(2-1-5-17-11)16-18-7-12(14)15/h3-4,6,12H,1-2,5,7H2/b16-10+
InChIKeyHECWEZUQMFXEAB-MHWRWJLKSA-N
XLogP3.61
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(7-bromo-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-diethylethanamine;hydrochloride
CID 6509906
(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
CID 167766293
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
6-[2-(3-bromophenyl)-1-chloroethyl]-3,4-dihydro-2H-chromene
CID 63435145
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
7-bromo-5-methylidene-3,4-dihydro-2H-1,4-benzoxazepine
CID 144504371
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710
6-bromo-N-(2,2-difluoroethyl)-3,4-dihydro-2H-chromen-4-amine
CID 115405791
(4-bromo-2-fluorophenyl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 61027758
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442832

Frequently Asked Questions

What is the IUPAC name of (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The IUPAC name of (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine (CID 53484361) is (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine.
What is the SMILES notation for (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The canonical SMILES for (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine is FC(F)CO/N=C1\CCCOc2ccc(Br)cc21.
What is the InChIKey of (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine?
The InChIKey is HECWEZUQMFXEAB-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-8-3-4-11-9(6-8)10(2-1-5-17-11)16-18-7-12(14)15/h3-4,6,12H,1-2,5,7H2/b16-10+.
What are the key properties of (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine?
(E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine has a molecular weight of 320.13 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-bromo-N-(2,2-difluoroethoxy)-3,4-dihydro-2H-1-benzoxepin-5-imine is sourced from PubChem (CID 53484361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).