3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile

C12H14FNO3 — CID 142550262

IUPAC3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile
SMILESCOc1ccc(F)cc1C(CO)OCCC#N
InChIInChI=1S/C12H14FNO3/c1-16-11-4-3-9(13)7-10(11)12(8-15)17-6-2-5-14/h3-4,7,12,15H,2,6,8H2,1H3
InChIKeySPOQHLFEVJKFTQ-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.80
Rot. Bonds6

About 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile

3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile (PubChem CID 142550262) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile.

Molecular Properties

Compound Name3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile
PubChem CID142550262
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile
SMILESCOc1ccc(F)cc1C(CO)OCCC#N
InChIInChI=1S/C12H14FNO3/c1-16-11-4-3-9(13)7-10(11)12(8-15)17-6-2-5-14/h3-4,7,12,15H,2,6,8H2,1H3
InChIKeySPOQHLFEVJKFTQ-UHFFFAOYSA-N
XLogP1.80
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]ethanol
CID 129227461
2-(5-fluoro-2-methoxyphenyl)propane-1,3-diol
CID 82112362
4-[[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]methyl]cyclohexan-1-one
CID 130433786
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile
CID 163904685
2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethanol
CID 129101482
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxopentan-2-yl)-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
CID 147262177
(1R)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 26597266
(1R)-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 79002413
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
ethyl 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 129178566
2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 129165144

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile?
The IUPAC name of 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile (CID 142550262) is 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile.
What is the SMILES notation for 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile?
The canonical SMILES for 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile is COc1ccc(F)cc1C(CO)OCCC#N.
What is the InChIKey of 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile?
The InChIKey is SPOQHLFEVJKFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-16-11-4-3-9(13)7-10(11)12(8-15)17-6-2-5-14/h3-4,7,12,15H,2,6,8H2,1H3.
What are the key properties of 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile?
3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile has a molecular weight of 239.25 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]propanenitrile is sourced from PubChem (CID 142550262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).