4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile

C11H11ClFNO2 — CID 171893826

IUPAC4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCCl)c(F)c1
InChIInChI=1S/C11H11ClFNO2/c12-4-3-10(15)11(16)8-2-1-7(6-14)5-9(8)13/h1-2,5,10-11,15-16H,3-4H2
InChIKeyZHTGVGMRDWXLSS-UHFFFAOYSA-N
MW243.66 g/mol
LogP1.72
Rot. Bonds4

About 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile

4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile (PubChem CID 171893826) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
PubChem CID171893826
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCCl)c(F)c1
InChIInChI=1S/C11H11ClFNO2/c12-4-3-10(15)11(16)8-2-1-7(6-14)5-9(8)13/h1-2,5,10-11,15-16H,3-4H2
InChIKeyZHTGVGMRDWXLSS-UHFFFAOYSA-N
XLogP1.72
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 51.72
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

3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
CID 171882163
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile (CID 171893826) is 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile is N#Cc1ccc(C(O)C(O)CCCl)c(F)c1.
What is the InChIKey of 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile?
The InChIKey is ZHTGVGMRDWXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-4-3-10(15)11(16)8-2-1-7(6-14)5-9(8)13/h1-2,5,10-11,15-16H,3-4H2.
What are the key properties of 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile?
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile has a molecular weight of 243.66 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile is sourced from PubChem (CID 171893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).