2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine

C21H21F2NO2 — CID 90831425

IUPAC2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine
SMILESCOc1ccc(C23CCCCC2OC(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C21H21F2NO2/c1-25-15-10-8-14(9-11-15)21-12-3-2-7-18(21)26-20(24-13-21)19-16(22)5-4-6-17(19)23/h4-6,8-11,18H,2-3,7,12-13H2,1H3
InChIKeyUQCANGOBQJUHNI-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.63
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine

2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine (PubChem CID 90831425) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine
PubChem CID90831425
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine
SMILESCOc1ccc(C23CCCCC2OC(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C21H21F2NO2/c1-25-15-10-8-14(9-11-15)21-12-3-2-7-18(21)26-20(24-13-21)19-16(22)5-4-6-17(19)23/h4-6,8-11,18H,2-3,7,12-13H2,1H3
InChIKeyUQCANGOBQJUHNI-UHFFFAOYSA-N
XLogP4.63
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine?
The IUPAC name of 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine (CID 90831425) is 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine?
The canonical SMILES for 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine is COc1ccc(C23CCCCC2OC(c2c(F)cccc2F)=NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine?
The InChIKey is UQCANGOBQJUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-25-15-10-8-14(9-11-15)21-12-3-2-7-18(21)26-20(24-13-21)19-16(22)5-4-6-17(19)23/h4-6,8-11,18H,2-3,7,12-13H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine?
2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine has a molecular weight of 357.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4a-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-1,3-benzoxazine is sourced from PubChem (CID 90831425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).