2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile

C13H14FN3O3 — CID 63027890

IUPAC2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile
SMILESN#CC(CCOc1ccc([N+](=O)[O-])cc1F)NC1CC1
InChIInChI=1S/C13H14FN3O3/c14-12-7-11(17(18)19)3-4-13(12)20-6-5-10(8-15)16-9-1-2-9/h3-4,7,9-10,16H,1-2,5-6H2
InChIKeyYUGJATBIRGRSTN-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.15
Rot. Bonds7

About 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile

2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile (PubChem CID 63027890) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile
PubChem CID63027890
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile
SMILESN#CC(CCOc1ccc([N+](=O)[O-])cc1F)NC1CC1
InChIInChI=1S/C13H14FN3O3/c14-12-7-11(17(18)19)3-4-13(12)20-6-5-10(8-15)16-9-1-2-9/h3-4,7,9-10,16H,1-2,5-6H2
InChIKeyYUGJATBIRGRSTN-UHFFFAOYSA-N
XLogP2.15
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
N-[2-[(2-fluoro-4-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066948
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619
3-(2-fluoro-4-nitrophenoxy)propanal
CID 63039286
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
CID 66336708
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile (CID 63027890) is 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile is N#CC(CCOc1ccc([N+](=O)[O-])cc1F)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile?
The InChIKey is YUGJATBIRGRSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-12-7-11(17(18)19)3-4-13(12)20-6-5-10(8-15)16-9-1-2-9/h3-4,7,9-10,16H,1-2,5-6H2.
What are the key properties of 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile?
2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile has a molecular weight of 279.27 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2-fluoro-4-nitrophenoxy)butanenitrile is sourced from PubChem (CID 63027890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).