3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile

C10H9ClFNO2 — CID 171870077

IUPAC3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(F)c(C(O)C(O)C#N)cc1Cl
InChIInChI=1S/C10H9ClFNO2/c1-5-2-8(12)6(3-7(5)11)10(15)9(14)4-13/h2-3,9-10,14-15H,1H3
InChIKeyAIQLLSISEAWBTD-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.71
Rot. Bonds2

About 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile

3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870077) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870077
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(F)c(C(O)C(O)C#N)cc1Cl
InChIInChI=1S/C10H9ClFNO2/c1-5-2-8(12)6(3-7(5)11)10(15)9(14)4-13/h2-3,9-10,14-15H,1H3
InChIKeyAIQLLSISEAWBTD-UHFFFAOYSA-N
XLogP1.71
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
1-chloro-5-(difluoromethyl)-4-fluoro-2-methylbenzene
CID 130776793
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
1-(5-chloro-2-fluoro-4-methylphenyl)-2-(methylamino)ethanol
CID 84683301
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171869831
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
CID 171870436

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile (CID 171870077) is 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile is Cc1cc(F)c(C(O)C(O)C#N)cc1Cl.
What is the InChIKey of 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is AIQLLSISEAWBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c1-5-2-8(12)6(3-7(5)11)10(15)9(14)4-13/h2-3,9-10,14-15H,1H3.
What are the key properties of 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile?
3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 229.64 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).