2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile

C12H15FN2O — CID 115914455

IUPAC2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
SMILESCC(NCCCO)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(15-5-2-6-16)10-3-4-11(8-14)12(13)7-10/h3-4,7,9,15-16H,2,5-6H2,1H3
InChIKeyYXSLZIUCYBPTAG-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.73
Rot. Bonds5

About 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile

2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile (PubChem CID 115914455) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
PubChem CID115914455
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
SMILESCC(NCCCO)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(15-5-2-6-16)10-3-4-11(8-14)12(13)7-10/h3-4,7,9,15-16H,2,5-6H2,1H3
InChIKeyYXSLZIUCYBPTAG-UHFFFAOYSA-N
XLogP1.73
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
CID 115914520
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
CID 114018008
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
2-fluoro-4-[(1S)-1-(2-hydroxyethylamino)ethyl]phenol
CID 29038991
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
CID 81348362

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile (CID 115914455) is 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile is CC(NCCCO)c1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile?
The InChIKey is YXSLZIUCYBPTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(15-5-2-6-16)10-3-4-11(8-14)12(13)7-10/h3-4,7,9,15-16H,2,5-6H2,1H3.
What are the key properties of 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile?
2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile is sourced from PubChem (CID 115914455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).