3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile

C10H10FNO3 — CID 171870108

IUPAC3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)c(F)c1
InChIInChI=1S/C10H10FNO3/c1-15-6-2-3-7(8(11)4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyKGZHCLSYJNXAOW-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.75
Rot. Bonds3

About 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile

3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870108) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870108
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)c(F)c1
InChIInChI=1S/C10H10FNO3/c1-15-6-2-3-7(8(11)4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3
InChIKeyKGZHCLSYJNXAOW-UHFFFAOYSA-N
XLogP0.75
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
2-amino-2-(2-fluoro-4-methoxyphenyl)acetonitrile
CID 126971863
1-(2-fluoro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817736
2-ethoxy-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 103395382
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
2-(2-fluoro-4-methoxyphenyl)-2-hydroxyacetaldehyde
CID 103395038
2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 61081494
(3,5-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 61083265
(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
CID 171161424
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870108) is 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile is COc1ccc(C(O)C(O)C#N)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is KGZHCLSYJNXAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c1-15-6-2-3-7(8(11)4-6)10(14)9(13)5-12/h2-4,9-10,13-14H,1H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 211.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).