4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile

C27H29F2N3 — CID 14618825

IUPAC4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C27H29F2N3/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)23-18-31-27(32-19-23)22-15-25(28)24(17-30)26(29)16-22/h11-16,18-19H,2-10H2,1H3
InChIKeyGWXCWMIFDPNFKA-UHFFFAOYSA-N
MW433.55 g/mol
LogP7.64
Rot. Bonds11

About 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile

4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile (PubChem CID 14618825) has the molecular formula C27H29F2N3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
PubChem CID14618825
Molecular FormulaC27H29F2N3
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
SMILESCCCCCCCCCCc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C27H29F2N3/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)23-18-31-27(32-19-23)22-15-25(28)24(17-30)26(29)16-22/h11-16,18-19H,2-10H2,1H3
InChIKeyGWXCWMIFDPNFKA-UHFFFAOYSA-N
XLogP7.64
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-decoxyphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618837
4-[5-(4-butylphenyl)-2-pyridinyl]-2,6-difluorobenzonitrile
CID 70362901
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile (CID 14618825) is 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile is CCCCCCCCCCc1ccc(-c2cnc(-c3cc(F)c(C#N)c(F)c3)nc2)cc1.
What is the InChIKey of 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
The InChIKey is GWXCWMIFDPNFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3/c1-2-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)23-18-31-27(32-19-23)22-15-25(28)24(17-30)26(29)16-22/h11-16,18-19H,2-10H2,1H3.
What are the key properties of 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile?
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile has a molecular weight of 433.55 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 14618825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).