2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile

C10H8FNO — CID 43186365

IUPAC2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(F)c1
InChIInChI=1S/C10H8FNO/c1-7(6-12)10(13)8-3-2-4-9(11)5-8/h2-5,10,13H,1H2
InChIKeyCKEBGYFTANXEIE-UHFFFAOYSA-N
MW177.18 g/mol
LogP1.94
Rot. Bonds2

About 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile

2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile (PubChem CID 43186365) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile
PubChem CID43186365
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=C(C#N)C(O)c1cccc(F)c1
InChIInChI=1S/C10H8FNO/c1-7(6-12)10(13)8-3-2-4-9(11)5-8/h2-5,10,13H,1H2
InChIKeyCKEBGYFTANXEIE-UHFFFAOYSA-N
XLogP1.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
CID 43186379
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
2-[hydroxy(thiophen-3-yl)methyl]prop-2-enenitrile
CID 43186380
(3,5-dibromophenyl)-(3-fluorophenyl)methanol
CID 107978141
(1R,2R)-1-fluoro-1-(3-fluorophenyl)propan-2-ol
CID 122372146
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746
4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile
CID 121418289
2-amino-1-(3-fluorophenyl)-3-methylbutan-1-ol
CID 82282052
1-[[(3,5-difluorophenyl)-(3-fluorophenyl)methoxy]-(3-fluorophenyl)methyl]-3,5-difluorobenzene
CID 142787014
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 60918684

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile (CID 43186365) is 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile?
The InChIKey is CKEBGYFTANXEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-7(6-12)10(13)8-3-2-4-9(11)5-8/h2-5,10,13H,1H2.
What are the key properties of 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile?
2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile has a molecular weight of 177.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 43186365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).