5-fluoro-2-(heptan-3-ylamino)benzonitrile

C14H19FN2 — CID 82015181

IUPAC5-fluoro-2-(heptan-3-ylamino)benzonitrile
SMILESCCCCC(CC)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H19FN2/c1-3-5-6-13(4-2)17-14-8-7-12(15)9-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3
InChIKeyJJGBEOURVALUFS-UHFFFAOYSA-N
MW234.32 g/mol
LogP4.08
Rot. Bonds6

About 5-fluoro-2-(heptan-3-ylamino)benzonitrile

5-fluoro-2-(heptan-3-ylamino)benzonitrile (PubChem CID 82015181) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-fluoro-2-(heptan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(heptan-3-ylamino)benzonitrile
PubChem CID82015181
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name5-fluoro-2-(heptan-3-ylamino)benzonitrile
SMILESCCCCC(CC)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H19FN2/c1-3-5-6-13(4-2)17-14-8-7-12(15)9-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3
InChIKeyJJGBEOURVALUFS-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-(octan-4-ylamino)benzonitrile
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5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
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2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
2-chloro-5-fluoro-N-heptan-3-ylaniline
CID 107527238
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
2-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944900
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(heptan-3-ylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(heptan-3-ylamino)benzonitrile (CID 82015181) is 5-fluoro-2-(heptan-3-ylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(heptan-3-ylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(heptan-3-ylamino)benzonitrile is CCCCC(CC)Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(heptan-3-ylamino)benzonitrile?
The InChIKey is JJGBEOURVALUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-5-6-13(4-2)17-14-8-7-12(15)9-11(14)10-16/h7-9,13,17H,3-6H2,1-2H3.
What are the key properties of 5-fluoro-2-(heptan-3-ylamino)benzonitrile?
5-fluoro-2-(heptan-3-ylamino)benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(heptan-3-ylamino)benzonitrile is sourced from PubChem (CID 82015181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).