5-fluoro-2-(octan-4-ylamino)benzonitrile

C15H21FN2 — CID 106024591

IUPAC5-fluoro-2-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H21FN2/c1-3-5-7-14(6-4-2)18-15-9-8-13(16)10-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3
InChIKeyIMZRMXCGPIQGGZ-UHFFFAOYSA-N
MW248.34 g/mol
LogP4.47
Rot. Bonds7

About 5-fluoro-2-(octan-4-ylamino)benzonitrile

5-fluoro-2-(octan-4-ylamino)benzonitrile (PubChem CID 106024591) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 5-fluoro-2-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(octan-4-ylamino)benzonitrile
PubChem CID106024591
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name5-fluoro-2-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H21FN2/c1-3-5-7-14(6-4-2)18-15-9-8-13(16)10-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3
InChIKeyIMZRMXCGPIQGGZ-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

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Related Compounds

5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(octan-4-ylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(octan-4-ylamino)benzonitrile (CID 106024591) is 5-fluoro-2-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(octan-4-ylamino)benzonitrile?
The InChIKey is IMZRMXCGPIQGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-3-5-7-14(6-4-2)18-15-9-8-13(16)10-12(15)11-17/h8-10,14,18H,3-7H2,1-2H3.
What are the key properties of 5-fluoro-2-(octan-4-ylamino)benzonitrile?
5-fluoro-2-(octan-4-ylamino)benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 106024591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).