1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol

C15H19BrFNO2 — CID 79702170

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
SMILESOC(Cc1cc(F)cc(Br)c1)C1CN2CCCC2CO1
InChIInChI=1S/C15H19BrFNO2/c16-11-4-10(5-12(17)7-11)6-14(19)15-8-18-3-1-2-13(18)9-20-15/h4-5,7,13-15,19H,1-3,6,8-9H2
InChIKeyHSDRFEMLHZTMOF-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.35
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol (PubChem CID 79702170) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
PubChem CID79702170
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
SMILESOC(Cc1cc(F)cc(Br)c1)C1CN2CCCC2CO1
InChIInChI=1S/C15H19BrFNO2/c16-11-4-10(5-12(17)7-11)6-14(19)15-8-18-3-1-2-13(18)9-20-15/h4-5,7,13-15,19H,1-3,6,8-9H2
InChIKeyHSDRFEMLHZTMOF-UHFFFAOYSA-N
XLogP2.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79087505
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CID 79087210
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CID 102618123
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-methoxyphenyl)ethanol
CID 79094360
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(furan-2-yl)ethanol
CID 83174692
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-ethylthiophen-2-yl)ethanol
CID 79087594
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CID 79087409
2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79969596
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CID 79087211
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
CID 79086818
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 79094382
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pent-4-yn-1-ol
CID 79087015

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol (CID 79702170) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol is OC(Cc1cc(F)cc(Br)c1)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol?
The InChIKey is HSDRFEMLHZTMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c16-11-4-10(5-12(17)7-11)6-14(19)15-8-18-3-1-2-13(18)9-20-15/h4-5,7,13-15,19H,1-3,6,8-9H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol has a molecular weight of 344.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol is sourced from PubChem (CID 79702170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).