2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile

C17H17FN2O — CID 133287453

IUPAC2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccc(CCCNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-21-14-9-7-13(8-10-14)4-3-11-20-17-6-2-5-16(18)15(17)12-19/h2,5-10,20H,3-4,11H2,1H3
InChIKeyPPFNTTRYQHSWIS-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.75
Rot. Bonds6

About 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile

2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile (PubChem CID 133287453) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
PubChem CID133287453
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccc(CCCNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-21-14-9-7-13(8-10-14)4-3-11-20-17-6-2-5-16(18)15(17)12-19/h2,5-10,20H,3-4,11H2,1H3
InChIKeyPPFNTTRYQHSWIS-UHFFFAOYSA-N
XLogP3.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
2,3-difluoro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446531
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 31664189
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
N-[4-[2-(2-cyano-3-fluoroanilino)ethyl]phenyl]acetamide
CID 133287982
2-fluoro-6-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]benzonitrile
CID 60507745
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
2-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 82538755
4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile (CID 133287453) is 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile is COc1ccc(CCCNc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The InChIKey is PPFNTTRYQHSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-21-14-9-7-13(8-10-14)4-3-11-20-17-6-2-5-16(18)15(17)12-19/h2,5-10,20H,3-4,11H2,1H3.
What are the key properties of 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile?
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile is sourced from PubChem (CID 133287453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).