3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile

C17H12FNO2 — CID 60800589

IUPAC3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2C#CCO)c(F)c1
InChIInChI=1S/C17H12FNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2
InChIKeyJJTDXBYLNUQONW-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.62
Rot. Bonds3

About 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile

3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile (PubChem CID 60800589) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
PubChem CID60800589
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2C#CCO)c(F)c1
InChIInChI=1S/C17H12FNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2
InChIKeyJJTDXBYLNUQONW-UHFFFAOYSA-N
XLogP2.62
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
3-[3-fluoro-4-[(2-fluoro-3-methylphenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 107660269
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 63269923
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile (CID 60800589) is 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccccc2C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
The InChIKey is JJTDXBYLNUQONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-16-10-13(11-19)7-8-15(16)12-21-17-6-2-1-4-14(17)5-3-9-20/h1-2,4,6-8,10,20H,9,12H2.
What are the key properties of 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile?
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60800589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).