3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one

C20H18Cl2F3NO3 — CID 151525035

IUPAC3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)C(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C20H18Cl2F3NO3/c21-15-7-6-14(10-16(15)22)19(8-9-27)12-29-18(28)26(17(19)20(23,24)25)11-13-4-2-1-3-5-13/h1-7,10,17,27H,8-9,11-12H2
InChIKeyPVGSXTDUEDFQPM-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.20
Rot. Bonds5

About 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one

3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one (PubChem CID 151525035) has the molecular formula C20H18Cl2F3NO3 and a molecular weight of 448.27 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one
PubChem CID151525035
Molecular FormulaC20H18Cl2F3NO3
Molecular Weight448.27 g/mol
Exact Mass447.06
IUPAC Name3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)C(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C20H18Cl2F3NO3/c21-15-7-6-14(10-16(15)22)19(8-9-27)12-29-18(28)26(17(19)20(23,24)25)11-13-4-2-1-3-5-13/h1-7,10,17,27H,8-9,11-12H2
InChIKeyPVGSXTDUEDFQPM-UHFFFAOYSA-N
XLogP5.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one (CID 151525035) is 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one is O=C1OCC(CCO)(c2ccc(Cl)c(Cl)c2)C(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The InChIKey is PVGSXTDUEDFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO3/c21-15-7-6-14(10-16(15)22)19(8-9-27)12-29-18(28)26(17(19)20(23,24)25)11-13-4-2-1-3-5-13/h1-7,10,17,27H,8-9,11-12H2.
What are the key properties of 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one?
3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one has a molecular weight of 448.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-4-(trifluoromethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 151525035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).