2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine

C24H18F5NO2 — CID 22115244

IUPAC2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1CCOC(c2c(F)cccc2F)=N1
InChIInChI=1S/C24H18F5NO2/c1-14-13-16(15-5-8-17(9-6-15)32-24(27,28)29)7-10-18(14)21-11-12-31-23(30-21)22-19(25)3-2-4-20(22)26/h2-10,13,21H,11-12H2,1H3
InChIKeyGHVUFUXESHHSPH-UHFFFAOYSA-N
MW447.40 g/mol
LogP6.75
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine

2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine (PubChem CID 22115244) has the molecular formula C24H18F5NO2 and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine
PubChem CID22115244
Molecular FormulaC24H18F5NO2
Molecular Weight447.40 g/mol
Exact Mass447.13
IUPAC Name2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1CCOC(c2c(F)cccc2F)=N1
InChIInChI=1S/C24H18F5NO2/c1-14-13-16(15-5-8-17(9-6-15)32-24(27,28)29)7-10-18(14)21-11-12-31-23(30-21)22-19(25)3-2-4-20(22)26/h2-10,13,21H,11-12H2,1H3
InChIKeyGHVUFUXESHHSPH-UHFFFAOYSA-N
XLogP6.75
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 56.75
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)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine (CID 22115244) is 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1CCOC(c2c(F)cccc2F)=N1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is GHVUFUXESHHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO2/c1-14-13-16(15-5-8-17(9-6-15)32-24(27,28)29)7-10-18(14)21-11-12-31-23(30-21)22-19(25)3-2-4-20(22)26/h2-10,13,21H,11-12H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine?
2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 447.40 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 22115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).