4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile

C22H18F2N2 — CID 70362901

IUPAC4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C22H18F2N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-22(26-14-17)18-11-20(23)19(13-25)21(24)12-18/h5-12,14H,2-4H2,1H3
InChIKeyVCPUJBCTXCAUOL-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.91
Rot. Bonds5

About 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile

4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile (PubChem CID 70362901) has the molecular formula C22H18F2N2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
PubChem CID70362901
Molecular FormulaC22H18F2N2
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C22H18F2N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-22(26-14-17)18-11-20(23)19(13-25)21(24)12-18/h5-12,14H,2-4H2,1H3
InChIKeyVCPUJBCTXCAUOL-UHFFFAOYSA-N
XLogP5.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
5-butyl-2-(3,4-difluorophenyl)pyridine
CID 70829894
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
2,5-bis(4-octylphenyl)pyridine
CID 139839621
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
3-[4-[5-(4-pentylphenyl)-2-pyridinyl]phenyl]prop-2-enenitrile
CID 3988526
2-(2-fluoro-4-heptylphenyl)-5-(4-propylphenyl)pyridine
CID 19858622
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile (CID 70362901) is 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile is CCCCc1ccc(-c2ccc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1.
What is the InChIKey of 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile?
The InChIKey is VCPUJBCTXCAUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-10-22(26-14-17)18-11-20(23)19(13-25)21(24)12-18/h5-12,14H,2-4H2,1H3.
What are the key properties of 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile?
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile has a molecular weight of 348.40 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 70362901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).