3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile

C13H16FNO3 — CID 103849787

IUPAC3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
SMILESCC(C)OCC(O)COc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FNO3/c1-9(2)17-7-11(16)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,9,11,16H,7-8H2,1-2H3
InChIKeyZJTOQBRZCYOSFD-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.86
Rot. Bonds6

About 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile

3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile (PubChem CID 103849787) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
PubChem CID103849787
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
SMILESCC(C)OCC(O)COc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FNO3/c1-9(2)17-7-11(16)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,9,11,16H,7-8H2,1-2H3
InChIKeyZJTOQBRZCYOSFD-UHFFFAOYSA-N
XLogP1.86
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 99850511
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
3-fluoro-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzonitrile
CID 109416164
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 71943765
(2R)-1-(2-chloro-4-fluorophenoxy)-3-propan-2-yloxypropan-2-ol
CID 97085392
4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670198
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 99850517

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile (CID 103849787) is 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile is CC(C)OCC(O)COc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile?
The InChIKey is ZJTOQBRZCYOSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(2)17-7-11(16)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,9,11,16H,7-8H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile?
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile has a molecular weight of 253.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile is sourced from PubChem (CID 103849787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).