3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C18H12Cl2F6N2O2 — CID 58319542

IUPAC3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESNCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H12Cl2F6N2O2/c19-11-3-10(4-12(20)5-11)16(18(24,25)26)8-28(15(29)30-16)13-2-1-9(7-27)14(6-13)17(21,22)23/h1-6H,7-8,27H2
InChIKeyGLSWDDZAXAPEFX-UHFFFAOYSA-N
MW473.20 g/mol
LogP5.89
Rot. Bonds3

About 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58319542) has the molecular formula C18H12Cl2F6N2O2 and a molecular weight of 473.20 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58319542
Molecular FormulaC18H12Cl2F6N2O2
Molecular Weight473.20 g/mol
Exact Mass472.02
IUPAC Name3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESNCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
InChIInChI=1S/C18H12Cl2F6N2O2/c19-11-3-10(4-12(20)5-11)16(18(24,25)26)8-28(15(29)30-16)13-2-1-9(7-27)14(6-13)17(21,22)23/h1-6H,7-8,27H2
InChIKeyGLSWDDZAXAPEFX-UHFFFAOYSA-N
XLogP5.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.20
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58319542) is 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is NCc1ccc(N2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is GLSWDDZAXAPEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N2O2/c19-11-3-10(4-12(20)5-11)16(18(24,25)26)8-28(15(29)30-16)13-2-1-9(7-27)14(6-13)17(21,22)23/h1-6H,7-8,27H2.
What are the key properties of 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 473.20 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58319542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).