3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile

C10H9ClFNO2 — CID 171862066

IUPAC3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H9ClFNO2/c11-4-9(14)10(15)7-1-6(5-13)2-8(12)3-7/h1-3,9-10,14-15H,4H2
InChIKeyHKZQKBGYIKRTRC-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.33
Rot. Bonds3

About 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile

3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile (PubChem CID 171862066) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
PubChem CID171862066
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C10H9ClFNO2/c11-4-9(14)10(15)7-1-6(5-13)2-8(12)3-7/h1-3,9-10,14-15H,4H2
InChIKeyHKZQKBGYIKRTRC-UHFFFAOYSA-N
XLogP1.33
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171861687
3-(diaminomethyl)-5-fluorobenzonitrile
CID 156527210
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
CID 171861860
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
CID 174965117
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
tert-butyl 3-(3-cyano-5-fluorophenyl)-3-hydroxypropanoate
CID 123308600
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile (CID 171862066) is 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile?
The InChIKey is HKZQKBGYIKRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c11-4-9(14)10(15)7-1-6(5-13)2-8(12)3-7/h1-3,9-10,14-15H,4H2.
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile?
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile has a molecular weight of 229.64 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile is sourced from PubChem (CID 171862066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).