2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine

C20H16F7NO2 — CID 154699761

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
SMILESCC(OC1OCC=NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-6,8-11,17-18H,7H2,1H3
InChIKeyLAWNGOQIFZBYOQ-UHFFFAOYSA-N
MW435.34 g/mol
LogP6.11
Rot. Bonds4

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine

2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine (PubChem CID 154699761) has the molecular formula C20H16F7NO2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
PubChem CID154699761
Molecular FormulaC20H16F7NO2
Molecular Weight435.34 g/mol
Exact Mass435.11
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
SMILESCC(OC1OCC=NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-6,8-11,17-18H,7H2,1H3
InChIKeyLAWNGOQIFZBYOQ-UHFFFAOYSA-N
XLogP6.11
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine (CID 154699761) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine is CC(OC1OCC=NC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The InChIKey is LAWNGOQIFZBYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-6,8-11,17-18H,7H2,1H3.
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine has a molecular weight of 435.34 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine is sourced from PubChem (CID 154699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).