2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile

C18H19FN2 — CID 22008072

IUPAC2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
SMILESCCCCCCc1ccc(-c2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C18H19FN2/c1-2-3-4-5-6-14-7-10-18(21-13-14)15-8-9-16(12-20)17(19)11-15/h7-11,13H,2-6H2,1H3
InChIKeyIIEQUUUYNDPTJB-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.88
Rot. Bonds6

About 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile

2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile (PubChem CID 22008072) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
PubChem CID22008072
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
SMILESCCCCCCc1ccc(-c2ccc(C#N)c(F)c2)nc1
InChIInChI=1S/C18H19FN2/c1-2-3-4-5-6-14-7-10-18(21-13-14)15-8-9-16(12-20)17(19)11-15/h7-11,13H,2-6H2,1H3
InChIKeyIIEQUUUYNDPTJB-UHFFFAOYSA-N
XLogP4.88
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-[2-[1-fluoro-6-(5-pentyl-2-pyridinyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139873527
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
5-butyl-2-(3,4-difluorophenyl)pyridine
CID 70829894
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
CID 19859898
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile (CID 22008072) is 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile is CCCCCCc1ccc(-c2ccc(C#N)c(F)c2)nc1.
What is the InChIKey of 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile?
The InChIKey is IIEQUUUYNDPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-2-3-4-5-6-14-7-10-18(21-13-14)15-8-9-16(12-20)17(19)11-15/h7-11,13H,2-6H2,1H3.
What are the key properties of 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile?
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 22008072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).