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

C19H13Cl2F6NO2 — CID 142664985

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F6NO2/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27/h1-6,12H,7-9H2
InChIKeyZMBNFYJJPQJPJP-UHFFFAOYSA-N
MW472.21 g/mol
LogP6.77
Rot. Bonds3

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

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one (PubChem CID 142664985) has the molecular formula C19H13Cl2F6NO2 and a molecular weight of 472.21 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
PubChem CID142664985
Molecular FormulaC19H13Cl2F6NO2
Molecular Weight472.21 g/mol
Exact Mass471.02
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F6NO2/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27/h1-6,12H,7-9H2
InChIKeyZMBNFYJJPQJPJP-UHFFFAOYSA-N
XLogP6.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.21
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one (CID 142664985) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one is O=C1OCC(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)-1,3-oxazinan-2-one?
The InChIKey is ZMBNFYJJPQJPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F6NO2/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27/h1-6,12H,7-9H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one has a molecular weight of 472.21 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 142664985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).