5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile

C12H12FN3O — CID 114018008

IUPAC5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(C#N)NCCCO)ccc1F
InChIInChI=1S/C12H12FN3O/c13-11-3-2-9(6-10(11)7-14)12(8-15)16-4-1-5-17/h2-3,6,12,16-17H,1,4-5H2
InChIKeyAHLBZOKEHMRPQW-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.23
Rot. Bonds5

About 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile

5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile (PubChem CID 114018008) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
PubChem CID114018008
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C(C#N)NCCCO)ccc1F
InChIInChI=1S/C12H12FN3O/c13-11-3-2-9(6-10(11)7-14)12(8-15)16-4-1-5-17/h2-3,6,12,16-17H,1,4-5H2
InChIKeyAHLBZOKEHMRPQW-UHFFFAOYSA-N
XLogP1.23
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
CID 115914455
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(3-hydroxypropylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822479
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122

Frequently Asked Questions

What is the IUPAC name of 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile (CID 114018008) is 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile is N#Cc1cc(C(C#N)NCCCO)ccc1F.
What is the InChIKey of 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is AHLBZOKEHMRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-11-3-2-9(6-10(11)7-14)12(8-15)16-4-1-5-17/h2-3,6,12,16-17H,1,4-5H2.
What are the key properties of 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile?
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 233.25 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114018008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).