2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine

C26H34F6N2O2 — CID 102091638

IUPAC2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine
SMILESCCCCCCC(F)COc1ccc(-c2ncc(OCCCCCCC(F)(F)C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H34F6N2O2/c1-2-3-4-7-10-21(27)19-36-22-13-11-20(12-14-22)24-33-17-23(18-34-24)35-16-9-6-5-8-15-25(28,29)26(30,31)32/h11-14,17-18,21H,2-10,15-16,19H2,1H3
InChIKeyVNZCHOYZOGMVHY-UHFFFAOYSA-N
MW520.56 g/mol
LogP8.36
Rot. Bonds17

About 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine

2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine (PubChem CID 102091638) has the molecular formula C26H34F6N2O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine
PubChem CID102091638
Molecular FormulaC26H34F6N2O2
Molecular Weight520.56 g/mol
Exact Mass520.25
IUPAC Name2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine
SMILESCCCCCCC(F)COc1ccc(-c2ncc(OCCCCCCC(F)(F)C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H34F6N2O2/c1-2-3-4-7-10-21(27)19-36-22-13-11-20(12-14-22)24-33-17-23(18-34-24)35-16-9-6-5-8-15-25(28,29)26(30,31)32/h11-14,17-18,21H,2-10,15-16,19H2,1H3
InChIKeyVNZCHOYZOGMVHY-UHFFFAOYSA-N
XLogP8.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(9-cyclopentylnonoxy)-2-[4-[(2R)-2-fluorooctoxy]phenyl]pyrimidine
CID 70181076
2-[4-[(2R)-2-fluorobutoxy]phenyl]-5-[(2R)-2-fluorodecoxy]pyrimidine
CID 90769848
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
5-(2-fluorodecoxy)-2-(4-hexoxyphenyl)pyridine
CID 139772001
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine?
The IUPAC name of 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine (CID 102091638) is 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine.
What is the SMILES notation for 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine?
The canonical SMILES for 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine is CCCCCCC(F)COc1ccc(-c2ncc(OCCCCCCC(F)(F)C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine?
The InChIKey is VNZCHOYZOGMVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F6N2O2/c1-2-3-4-7-10-21(27)19-36-22-13-11-20(12-14-22)24-33-17-23(18-34-24)35-16-9-6-5-8-15-25(28,29)26(30,31)32/h11-14,17-18,21H,2-10,15-16,19H2,1H3.
What are the key properties of 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine?
2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine has a molecular weight of 520.56 g/mol, XLogP of 8.36, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine is sourced from PubChem (CID 102091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).