3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile

C13H14F3NO3 — CID 167920569

IUPAC3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-9-2-3-10(5-17)4-12(9)20-7-11(18)6-19-8-13(14,15)16/h2-4,11,18H,6-8H2,1H3
InChIKeyKXHWAXQHLLGFOE-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.19
Rot. Bonds6

About 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile

3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile (PubChem CID 167920569) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
PubChem CID167920569
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)COCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-9-2-3-10(5-17)4-12(9)20-7-11(18)6-19-8-13(14,15)16/h2-4,11,18H,6-8H2,1H3
InChIKeyKXHWAXQHLLGFOE-UHFFFAOYSA-N
XLogP2.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 109416674
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
5-chloro-2-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-3-methylbenzonitrile
CID 167871031
CID 59749252
CID 59749252
1-(4-fluoro-3-methylphenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167965168
3-(2,2-difluoro-2-phenylethoxy)-4-methylbenzonitrile
CID 107663131
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
1-(2-chlorophenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167743089
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile (CID 167920569) is 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(O)COCC(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile?
The InChIKey is KXHWAXQHLLGFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-9-2-3-10(5-17)4-12(9)20-7-11(18)6-19-8-13(14,15)16/h2-4,11,18H,6-8H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile?
3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile has a molecular weight of 289.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile is sourced from PubChem (CID 167920569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).