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

C20H16F7NO2 — CID 87763098

IUPAC(6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
SMILESFc1ccc(C2=NCCO[C@H]2OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F7NO2/c21-16-3-1-13(2-4-16)17-18(30-8-6-28-17)29-7-5-12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,18H,5-8H2/t18-/m1/s1
InChIKeyXRMIHOFYEMAGSP-GOSISDBHSA-N
MW435.34 g/mol
LogP5.27
Rot. Bonds5

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

(6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine (PubChem CID 87763098) has the molecular formula C20H16F7NO2 and a molecular weight of 435.34 g/mol. Its IUPAC name is (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine.

Molecular Properties

Compound Name(6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
PubChem CID87763098
Molecular FormulaC20H16F7NO2
Molecular Weight435.34 g/mol
Exact Mass435.11
IUPAC Name(6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
SMILESFc1ccc(C2=NCCO[C@H]2OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F7NO2/c21-16-3-1-13(2-4-16)17-18(30-8-6-28-17)29-7-5-12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,18H,5-8H2/t18-/m1/s1
InChIKeyXRMIHOFYEMAGSP-GOSISDBHSA-N
XLogP5.27
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The IUPAC name of (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine (CID 87763098) is (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine.
What is the SMILES notation for (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The canonical SMILES for (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine is Fc1ccc(C2=NCCO[C@H]2OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
The InChIKey is XRMIHOFYEMAGSP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16F7NO2/c21-16-3-1-13(2-4-16)17-18(30-8-6-28-17)29-7-5-12-9-14(19(22,23)24)11-15(10-12)20(25,26)27/h1-4,9-11,18H,5-8H2/t18-/m1/s1.
What are the key properties of (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine?
(6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine has a molecular weight of 435.34 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine is sourced from PubChem (CID 87763098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).