5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile

C12H13FN2O — CID 115744685

IUPAC5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(CCO)c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O/c1-2-5-15(6-7-16)12-4-3-11(13)8-10(12)9-14/h2-4,8,16H,1,5-7H2
InChIKeyKDNYTVHONFPXAF-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.68
Rot. Bonds5

About 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile

5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile (PubChem CID 115744685) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
PubChem CID115744685
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
SMILESC=CCN(CCO)c1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O/c1-2-5-15(6-7-16)12-4-3-11(13)8-10(12)9-14/h2-4,8,16H,1,5-7H2
InChIKeyKDNYTVHONFPXAF-UHFFFAOYSA-N
XLogP1.68
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744735
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
CID 107479576
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
CID 114063488
2-[bis(prop-2-enyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331101
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
5-[2-hydroxyethyl(prop-2-enyl)amino]pyridine-2-carbonitrile
CID 115744697
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile
CID 103339020
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile (CID 115744685) is 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile is C=CCN(CCO)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile?
The InChIKey is KDNYTVHONFPXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-5-15(6-7-16)12-4-3-11(13)8-10(12)9-14/h2-4,8,16H,1,5-7H2.
What are the key properties of 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile?
5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile is sourced from PubChem (CID 115744685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).