2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile

C17H11ClFNO — CID 81315158

IUPAC2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C17H11ClFNO/c18-7-3-4-13-8-16(19)10-17(9-13)21-12-15-6-2-1-5-14(15)11-20/h1-2,5-6,8-10H,7,12H2
InChIKeyDNQIWSZFZSKWRP-UHFFFAOYSA-N
MW299.73 g/mol
LogP3.87
Rot. Bonds3

About 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile

2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile (PubChem CID 81315158) has the molecular formula C17H11ClFNO and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
PubChem CID81315158
Molecular FormulaC17H11ClFNO
Molecular Weight299.73 g/mol
Exact Mass299.05
IUPAC Name2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C17H11ClFNO/c18-7-3-4-13-8-16(19)10-17(9-13)21-12-15-6-2-1-5-14(15)11-20/h1-2,5-6,8-10H,7,12H2
InChIKeyDNQIWSZFZSKWRP-UHFFFAOYSA-N
XLogP3.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81314905
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
CID 82899391
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile (CID 81315158) is 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cc(F)cc(C#CCCl)c1.
What is the InChIKey of 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile?
The InChIKey is DNQIWSZFZSKWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO/c18-7-3-4-13-8-16(19)10-17(9-13)21-12-15-6-2-1-5-14(15)11-20/h1-2,5-6,8-10H,7,12H2.
What are the key properties of 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile?
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile has a molecular weight of 299.73 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 81315158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).