2-fluoro-6-(octylamino)benzonitrile

C15H21FN2 — CID 43580179

IUPAC2-fluoro-6-(octylamino)benzonitrile
SMILESCCCCCCCCNc1cccc(F)c1C#N
InChIInChI=1S/C15H21FN2/c1-2-3-4-5-6-7-11-18-15-10-8-9-14(16)13(15)12-17/h8-10,18H,2-7,11H2,1H3
InChIKeyMOHZKDMPNVELND-UHFFFAOYSA-N
MW248.34 g/mol
LogP4.47
Rot. Bonds8

About 2-fluoro-6-(octylamino)benzonitrile

2-fluoro-6-(octylamino)benzonitrile (PubChem CID 43580179) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-fluoro-6-(octylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(octylamino)benzonitrile
PubChem CID43580179
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-fluoro-6-(octylamino)benzonitrile
SMILESCCCCCCCCNc1cccc(F)c1C#N
InChIInChI=1S/C15H21FN2/c1-2-3-4-5-6-7-11-18-15-10-8-9-14(16)13(15)12-17/h8-10,18H,2-7,11H2,1H3
InChIKeyMOHZKDMPNVELND-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.47
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

2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-methyl-6-(octylamino)benzonitrile
CID 107803295
3-fluoro-2-methyl-N-octylaniline
CID 55191614
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-fluoro-6-[4-(pyridin-2-ylamino)butylamino]benzonitrile
CID 51134818
2-amino-6-(butylamino)benzonitrile
CID 12715720
2-(dodecylamino)benzonitrile
CID 63488308
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-fluoro-6-[(3-hydroxy-3-phenylbutyl)amino]benzonitrile
CID 133495669

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(octylamino)benzonitrile?
The IUPAC name of 2-fluoro-6-(octylamino)benzonitrile (CID 43580179) is 2-fluoro-6-(octylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(octylamino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(octylamino)benzonitrile is CCCCCCCCNc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(octylamino)benzonitrile?
The InChIKey is MOHZKDMPNVELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-2-3-4-5-6-7-11-18-15-10-8-9-14(16)13(15)12-17/h8-10,18H,2-7,11H2,1H3.
What are the key properties of 2-fluoro-6-(octylamino)benzonitrile?
2-fluoro-6-(octylamino)benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(octylamino)benzonitrile is sourced from PubChem (CID 43580179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).