2-(2-amino-3-fluorophenyl)butanenitrile

C10H11FN2 — CID 130134706

IUPAC2-(2-amino-3-fluorophenyl)butanenitrile
SMILESCCC(C#N)c1cccc(F)c1N
InChIInChI=1S/C10H11FN2/c1-2-7(6-12)8-4-3-5-9(11)10(8)13/h3-5,7H,2,13H2,1H3
InChIKeyJXUNCGGDEZBPAD-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.43
Rot. Bonds2

About 2-(2-amino-3-fluorophenyl)butanenitrile

2-(2-amino-3-fluorophenyl)butanenitrile (PubChem CID 130134706) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(2-amino-3-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name2-(2-amino-3-fluorophenyl)butanenitrile
PubChem CID130134706
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name2-(2-amino-3-fluorophenyl)butanenitrile
SMILESCCC(C#N)c1cccc(F)c1N
InChIInChI=1S/C10H11FN2/c1-2-7(6-12)8-4-3-5-9(11)10(8)13/h3-5,7H,2,13H2,1H3
InChIKeyJXUNCGGDEZBPAD-UHFFFAOYSA-N
XLogP2.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyanopropyl)-6-fluorobenzonitrile
CID 130134605
2-(1-aminopropyl)-6-fluoroaniline
CID 55282936
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-(4-amino-3,5-difluorophenyl)butanenitrile
CID 130134726
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
2-[bis(methylsulfanyl)methyl]-6-fluoroaniline
CID 13465654
2-amino-2-(2-amino-3-fluorophenyl)ethanol
CID 55283031
2-(2,3-difluoro-4-hydroxyphenyl)butanenitrile
CID 130134583
1-amino-1-(2-amino-3-fluorophenyl)propan-2-ol
CID 55293130
3-[1-(2-fluorophenyl)propylamino]-2-methylpropanenitrile
CID 112676990
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
2-(2,3-difluorophenyl)-2-(ethylamino)acetonitrile
CID 63668597

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluorophenyl)butanenitrile?
The IUPAC name of 2-(2-amino-3-fluorophenyl)butanenitrile (CID 130134706) is 2-(2-amino-3-fluorophenyl)butanenitrile.
What is the SMILES notation for 2-(2-amino-3-fluorophenyl)butanenitrile?
The canonical SMILES for 2-(2-amino-3-fluorophenyl)butanenitrile is CCC(C#N)c1cccc(F)c1N.
What is the InChIKey of 2-(2-amino-3-fluorophenyl)butanenitrile?
The InChIKey is JXUNCGGDEZBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-2-7(6-12)8-4-3-5-9(11)10(8)13/h3-5,7H,2,13H2,1H3.
What are the key properties of 2-(2-amino-3-fluorophenyl)butanenitrile?
2-(2-amino-3-fluorophenyl)butanenitrile has a molecular weight of 178.21 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluorophenyl)butanenitrile is sourced from PubChem (CID 130134706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).