2-(3-fluoro-5-methylanilino)hexanenitrile

C13H17FN2 — CID 79055054

IUPAC2-(3-fluoro-5-methylanilino)hexanenitrile
SMILESCCCCC(C#N)Nc1cc(C)cc(F)c1
InChIInChI=1S/C13H17FN2/c1-3-4-5-12(9-15)16-13-7-10(2)6-11(14)8-13/h6-8,12,16H,3-5H2,1-2H3
InChIKeyMFEKRJDMLODTMC-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.63
Rot. Bonds5

About 2-(3-fluoro-5-methylanilino)hexanenitrile

2-(3-fluoro-5-methylanilino)hexanenitrile (PubChem CID 79055054) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)hexanenitrile.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)hexanenitrile
PubChem CID79055054
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-(3-fluoro-5-methylanilino)hexanenitrile
SMILESCCCCC(C#N)Nc1cc(C)cc(F)c1
InChIInChI=1S/C13H17FN2/c1-3-4-5-12(9-15)16-13-7-10(2)6-11(14)8-13/h6-8,12,16H,3-5H2,1-2H3
InChIKeyMFEKRJDMLODTMC-UHFFFAOYSA-N
XLogP3.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)hexanenitrile?
The IUPAC name of 2-(3-fluoro-5-methylanilino)hexanenitrile (CID 79055054) is 2-(3-fluoro-5-methylanilino)hexanenitrile.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)hexanenitrile?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)hexanenitrile is CCCCC(C#N)Nc1cc(C)cc(F)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)hexanenitrile?
The InChIKey is MFEKRJDMLODTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-4-5-12(9-15)16-13-7-10(2)6-11(14)8-13/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of 2-(3-fluoro-5-methylanilino)hexanenitrile?
2-(3-fluoro-5-methylanilino)hexanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)hexanenitrile is sourced from PubChem (CID 79055054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).