2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile

C12H10ClF3N2O2 — CID 123435057

IUPAC2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CO)OC2C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10ClF3N2O2/c13-10-3-8(2-1-7(10)4-17)18-5-9(6-19)20-11(18)12(14,15)16/h1-3,9,11,19H,5-6H2
InChIKeyLENUKFDQQWNPEY-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.30
Rot. Bonds2

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

2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 123435057) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID123435057
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CO)OC2C(F)(F)F)cc1Cl
InChIInChI=1S/C12H10ClF3N2O2/c13-10-3-8(2-1-7(10)4-17)18-5-9(6-19)20-11(18)12(14,15)16/h1-3,9,11,19H,5-6H2
InChIKeyLENUKFDQQWNPEY-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile (CID 123435057) is 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile is N#Cc1ccc(N2CC(CO)OC2C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is LENUKFDQQWNPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c13-10-3-8(2-1-7(10)4-17)18-5-9(6-19)20-11(18)12(14,15)16/h1-3,9,11,19H,5-6H2.
What are the key properties of 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 306.67 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(hydroxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 123435057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).