2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile

C10H7FN2O2 — CID 171870269

IUPAC2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H7FN2O2/c11-7-1-2-8(6(3-7)4-12)10(15)9(14)5-13/h1-3,9-10,14-15H
InChIKeyRAEYMPHTZCBLKQ-UHFFFAOYSA-N
MW206.18 g/mol
LogP0.62
Rot. Bonds2

About 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile

2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile (PubChem CID 171870269) has the molecular formula C10H7FN2O2 and a molecular weight of 206.18 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
PubChem CID171870269
Molecular FormulaC10H7FN2O2
Molecular Weight206.18 g/mol
Exact Mass206.05
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1C(O)C(O)C#N
InChIInChI=1S/C10H7FN2O2/c11-7-1-2-8(6(3-7)4-12)10(15)9(14)5-13/h1-3,9-10,14-15H
InChIKeyRAEYMPHTZCBLKQ-UHFFFAOYSA-N
XLogP0.62
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 50.62
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

3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
CID 130703506
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
3-(2-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
5-fluoro-2-iodobenzonitrile
CID 34175641
2-amino-5-fluorobenzonitrile
CID 2737704
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile (CID 171870269) is 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1C(O)C(O)C#N.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile?
The InChIKey is RAEYMPHTZCBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O2/c11-7-1-2-8(6(3-7)4-12)10(15)9(14)5-13/h1-3,9-10,14-15H.
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile?
2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile has a molecular weight of 206.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)-5-fluorobenzonitrile is sourced from PubChem (CID 171870269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).