2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

C12H8ClF3N2O3 — CID 151701054

IUPAC2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESN#Cc1ccc(C2(C(F)(F)F)NCC(C(=O)O)O2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)11(12(14,15)16)18-5-9(21-11)10(19)20/h1-3,9,18H,5H2,(H,19,20)
InChIKeyREPIEDFGSLFKFR-UHFFFAOYSA-N
MW320.65 g/mol
LogP2.00
Rot. Bonds2

About 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid

2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (PubChem CID 151701054) has the molecular formula C12H8ClF3N2O3 and a molecular weight of 320.65 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
PubChem CID151701054
Molecular FormulaC12H8ClF3N2O3
Molecular Weight320.65 g/mol
Exact Mass320.02
IUPAC Name2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESN#Cc1ccc(C2(C(F)(F)F)NCC(C(=O)O)O2)cc1Cl
InChIInChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)11(12(14,15)16)18-5-9(21-11)10(19)20/h1-3,9,18H,5H2,(H,19,20)
InChIKeyREPIEDFGSLFKFR-UHFFFAOYSA-N
XLogP2.00
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid (CID 151701054) is 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is N#Cc1ccc(C2(C(F)(F)F)NCC(C(=O)O)O2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is REPIEDFGSLFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)11(12(14,15)16)18-5-9(21-11)10(19)20/h1-3,9,18H,5H2,(H,19,20).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid?
2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 320.65 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 151701054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).