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

C15H21FN2 — CID 106024605

IUPAC2-fluoro-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C15H21FN2/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-17)15(16)10-14/h8-10,13,18H,3-7H2,1-2H3
InChIKeyHMGQLIXBKCOEJL-UHFFFAOYSA-N
MW248.34 g/mol
LogP4.47
Rot. Bonds7

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

2-fluoro-4-(octan-4-ylamino)benzonitrile (PubChem CID 106024605) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-fluoro-4-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(octan-4-ylamino)benzonitrile
PubChem CID106024605
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-fluoro-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C15H21FN2/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-17)15(16)10-14/h8-10,13,18H,3-7H2,1-2H3
InChIKeyHMGQLIXBKCOEJL-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

2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
3-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944501

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(octan-4-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(octan-4-ylamino)benzonitrile (CID 106024605) is 2-fluoro-4-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(octan-4-ylamino)benzonitrile?
The InChIKey is HMGQLIXBKCOEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-17)15(16)10-14/h8-10,13,18H,3-7H2,1-2H3.
What are the key properties of 2-fluoro-4-(octan-4-ylamino)benzonitrile?
2-fluoro-4-(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 2-fluoro-4-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 106024605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).