4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C19H13ClF6N2O2 — CID 126600538

IUPAC4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(COc3ccc(Cl)cc3)OC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2
InChIKeyOWPZTMHMSHAJFW-UHFFFAOYSA-N
MW450.77 g/mol
LogP5.40
Rot. Bonds4

About 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600538) has the molecular formula C19H13ClF6N2O2 and a molecular weight of 450.77 g/mol. Its IUPAC name is 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600538
Molecular FormulaC19H13ClF6N2O2
Molecular Weight450.77 g/mol
Exact Mass450.06
IUPAC Name4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC(COc3ccc(Cl)cc3)OC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2
InChIKeyOWPZTMHMSHAJFW-UHFFFAOYSA-N
XLogP5.40
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600538) is 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC(COc3ccc(Cl)cc3)OC2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OWPZTMHMSHAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF6N2O2/c20-12-2-5-14(6-3-12)29-10-15-9-28(17(30-15)19(24,25)26)13-4-1-11(8-27)16(7-13)18(21,22)23/h1-7,15,17H,9-10H2.
What are the key properties of 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 450.77 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-chlorophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).