3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile

C10H8F3NO2 — CID 63901285

IUPAC3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)9(15)6-16-8-3-1-2-7(4-8)5-14/h1-4,9,15H,6H2
InChIKeyGMGUESOXCCTEEU-UHFFFAOYSA-N
MW231.17 g/mol
LogP1.86
Rot. Bonds3

About 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile

3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile (PubChem CID 63901285) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
PubChem CID63901285
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)9(15)6-16-8-3-1-2-7(4-8)5-14/h1-4,9,15H,6H2
InChIKeyGMGUESOXCCTEEU-UHFFFAOYSA-N
XLogP1.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(3-aminophenoxy)-1,1,1-trifluoropropan-2-ol
CID 63901721
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374
3-[3-(1-aminoethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900607
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
CID 178167745
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile?
The IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile (CID 63901285) is 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile?
The canonical SMILES for 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile is N#Cc1cccc(OCC(O)C(F)(F)F)c1.
What is the InChIKey of 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile?
The InChIKey is GMGUESOXCCTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)9(15)6-16-8-3-1-2-7(4-8)5-14/h1-4,9,15H,6H2.
What are the key properties of 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile?
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile has a molecular weight of 231.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile is sourced from PubChem (CID 63901285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).