2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine

C22H22F2N2 — CID 20708813

IUPAC2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(F)cc3)c(F)c2)nc1
InChIInChI=1S/C22H22F2N2/c1-2-3-4-5-6-16-14-25-22(26-15-16)18-9-12-20(21(24)13-18)17-7-10-19(23)11-8-17/h7-15H,2-6H2,1H3
InChIKeyVVHVEOALFRVUBZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP6.21
Rot. Bonds7

About 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine

2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine (PubChem CID 20708813) has the molecular formula C22H22F2N2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
PubChem CID20708813
Molecular FormulaC22H22F2N2
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(F)cc3)c(F)c2)nc1
InChIInChI=1S/C22H22F2N2/c1-2-3-4-5-6-16-14-25-22(26-15-16)18-9-12-20(21(24)13-18)17-7-10-19(23)11-8-17/h7-15H,2-6H2,1H3
InChIKeyVVHVEOALFRVUBZ-UHFFFAOYSA-N
XLogP6.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 56.21
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

2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine
CID 20708824
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-propylpyrimidine
CID 20708826

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine (CID 20708813) is 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(F)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine?
The InChIKey is VVHVEOALFRVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2/c1-2-3-4-5-6-16-14-25-22(26-15-16)18-9-12-20(21(24)13-18)17-7-10-19(23)11-8-17/h7-15H,2-6H2,1H3.
What are the key properties of 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine?
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine has a molecular weight of 352.43 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 20708813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).