3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile

C11H12ClFN2 — CID 43207707

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2/c1-8(15-6-2-5-14)9-3-4-11(13)10(12)7-9/h3-4,7-8,15H,2,6H2,1H3
InChIKeyFQIBERKIYGGACA-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.04
Rot. Bonds4

About 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile

3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile (PubChem CID 43207707) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
PubChem CID43207707
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2/c1-8(15-6-2-5-14)9-3-4-11(13)10(12)7-9/h3-4,7-8,15H,2,6H2,1H3
InChIKeyFQIBERKIYGGACA-UHFFFAOYSA-N
XLogP3.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile (CID 43207707) is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile is CC(NCCC#N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile?
The InChIKey is FQIBERKIYGGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-8(15-6-2-5-14)9-3-4-11(13)10(12)7-9/h3-4,7-8,15H,2,6H2,1H3.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile?
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile has a molecular weight of 226.68 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43207707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).