1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol

C12H15ClFNO3 — CID 117441363

IUPAC1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H15ClFNO3/c1-15-6-8(16)7-5-9-12(10(13)11(7)14)18-4-2-3-17-9/h5,8,15-16H,2-4,6H2,1H3
InChIKeyIPEOYXKMCRMBEL-UHFFFAOYSA-N
MW275.71 g/mol
LogP1.89
Rot. Bonds3

About 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol

1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol (PubChem CID 117441363) has the molecular formula C12H15ClFNO3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
PubChem CID117441363
Molecular FormulaC12H15ClFNO3
Molecular Weight275.71 g/mol
Exact Mass275.07
IUPAC Name1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc2c(c(Cl)c1F)OCCCO2
InChIInChI=1S/C12H15ClFNO3/c1-15-6-8(16)7-5-9-12(10(13)11(7)14)18-4-2-3-17-9/h5,8,15-16H,2-4,6H2,1H3
InChIKeyIPEOYXKMCRMBEL-UHFFFAOYSA-N
XLogP1.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol with MolForge

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Related Compounds

2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanol
CID 117364300
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
2-(methylamino)-1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117417579
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117385902
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 117432213
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834
1-(3-chloro-2-fluoro-5-methylphenyl)-2-(methylamino)ethanol
CID 84683309
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol (CID 117441363) is 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol is CNCC(O)c1cc2c(c(Cl)c1F)OCCCO2.
What is the InChIKey of 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol?
The InChIKey is IPEOYXKMCRMBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3/c1-15-6-8(16)7-5-9-12(10(13)11(7)14)18-4-2-3-17-9/h5,8,15-16H,2-4,6H2,1H3.
What are the key properties of 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol?
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol has a molecular weight of 275.71 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117441363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).