1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride

C21H23ClF4N2O2 — CID 139531240

IUPAC1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1CCOC2CNCCC21.Cl
InChIInChI=1S/C21H22F4N2O2.ClH/c1-28-19-10-15(13-3-2-4-14(9-13)21(23,24)25)16(22)11-18(19)27-7-8-29-20-12-26-6-5-17(20)27;/h2-4,9-11,17,20,26H,5-8,12H2,1H3;1H
InChIKeyMCCYLMJPMCEWTL-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.51
Rot. Bonds3

About 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride

1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 139531240) has the molecular formula C21H23ClF4N2O2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride
PubChem CID139531240
Molecular FormulaC21H23ClF4N2O2
Molecular Weight446.87 g/mol
Exact Mass446.14
IUPAC Name1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1CCOC2CNCCC21.Cl
InChIInChI=1S/C21H22F4N2O2.ClH/c1-28-19-10-15(13-3-2-4-14(9-13)21(23,24)25)16(22)11-18(19)27-7-8-29-20-12-26-6-5-17(20)27;/h2-4,9-11,17,20,26H,5-8,12H2,1H3;1H
InChIKeyMCCYLMJPMCEWTL-UHFFFAOYSA-N
XLogP4.51
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride (CID 139531240) is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride is COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1CCOC2CNCCC21.Cl.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is MCCYLMJPMCEWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2.ClH/c1-28-19-10-15(13-3-2-4-14(9-13)21(23,24)25)16(22)11-18(19)27-7-8-29-20-12-26-6-5-17(20)27;/h2-4,9-11,17,20,26H,5-8,12H2,1H3;1H.
What are the key properties of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride?
1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 446.87 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 139531240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).