3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile

C9H9FN2O2 — CID 171869952

IUPAC3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(N)c1F
InChIInChI=1S/C9H9FN2O2/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,13-14H,12H2
InChIKeyIADUBRCICQGKKF-UHFFFAOYSA-N
MW196.18 g/mol
LogP0.33
Rot. Bonds2

About 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile

3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171869952) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171869952
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cccc(N)c1F
InChIInChI=1S/C9H9FN2O2/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,13-14H,12H2
InChIKeyIADUBRCICQGKKF-UHFFFAOYSA-N
XLogP0.33
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
CID 131123791
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
(2R)-2-amino-2-(3-amino-2-fluorophenyl)ethanol
CID 130642368
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
3-(2-amino-5-chlorophenyl)-2,3-dihydroxypropanenitrile
CID 171869930

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile (CID 171869952) is 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cccc(N)c1F.
What is the InChIKey of 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is IADUBRCICQGKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c10-8-5(2-1-3-6(8)12)9(14)7(13)4-11/h1-3,7,9,13-14H,12H2.
What are the key properties of 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile?
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 196.18 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).