3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one

C21H17Cl2F6NO3 — CID 15886676

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17Cl2F6NO3/c22-16-2-1-13(8-17(16)23)19(3-4-31)10-30(18(32)33-11-19)9-12-5-14(20(24,25)26)7-15(6-12)21(27,28)29/h1-2,5-8,31H,3-4,9-11H2
InChIKeyDZIVGBMPCSPGIH-UHFFFAOYSA-N
MW516.27 g/mol
LogP6.30
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one (PubChem CID 15886676) has the molecular formula C21H17Cl2F6NO3 and a molecular weight of 516.27 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
PubChem CID15886676
Molecular FormulaC21H17Cl2F6NO3
Molecular Weight516.27 g/mol
Exact Mass515.05
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17Cl2F6NO3/c22-16-2-1-13(8-17(16)23)19(3-4-31)10-30(18(32)33-11-19)9-12-5-14(20(24,25)26)7-15(6-12)21(27,28)29/h1-2,5-8,31H,3-4,9-11H2
InChIKeyDZIVGBMPCSPGIH-UHFFFAOYSA-N
XLogP6.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.27
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one (CID 15886676) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one is O=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The InChIKey is DZIVGBMPCSPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F6NO3/c22-16-2-1-13(8-17(16)23)19(3-4-31)10-30(18(32)33-11-19)9-12-5-14(20(24,25)26)7-15(6-12)21(27,28)29/h1-2,5-8,31H,3-4,9-11H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one has a molecular weight of 516.27 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 15886676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).