5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile

C13H13ClF3NO3 — CID 167871031

IUPAC5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1OCC(O)COCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-8-2-10(14)3-9(4-18)12(8)21-6-11(19)5-20-7-13(15,16)17/h2-3,11,19H,5-7H2,1H3
InChIKeyPREKOAJNLHUFOA-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.84
Rot. Bonds6

About 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile

5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile (PubChem CID 167871031) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile
PubChem CID167871031
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1OCC(O)COCC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-8-2-10(14)3-9(4-18)12(8)21-6-11(19)5-20-7-13(15,16)17/h2-3,11,19H,5-7H2,1H3
InChIKeyPREKOAJNLHUFOA-UHFFFAOYSA-N
XLogP2.84
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile?
The IUPAC name of 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile (CID 167871031) is 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile.
What is the SMILES notation for 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile?
The canonical SMILES for 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile is Cc1cc(Cl)cc(C#N)c1OCC(O)COCC(F)(F)F.
What is the InChIKey of 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile?
The InChIKey is PREKOAJNLHUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-8-2-10(14)3-9(4-18)12(8)21-6-11(19)5-20-7-13(15,16)17/h2-3,11,19H,5-7H2,1H3.
What are the key properties of 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile?
5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile has a molecular weight of 323.70 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile is sourced from PubChem (CID 167871031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).