2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine

C28H43FN2O — CID 18697267

IUPAC2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC(F)C(C)CCCCC)cc2)nc1
InChIInChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-13-15-24-20-30-28(31-21-24)25-16-18-26(19-17-25)32-22-27(29)23(3)14-12-7-5-2/h16-21,23,27H,4-15,22H2,1-3H3
InChIKeyBQQVJFHZLDGWRC-UHFFFAOYSA-N
MW442.66 g/mol
LogP8.37
Rot. Bonds17

About 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine

2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine (PubChem CID 18697267) has the molecular formula C28H43FN2O and a molecular weight of 442.66 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
PubChem CID18697267
Molecular FormulaC28H43FN2O
Molecular Weight442.66 g/mol
Exact Mass442.34
IUPAC Name2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OCC(F)C(C)CCCCC)cc2)nc1
InChIInChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-13-15-24-20-30-28(31-21-24)25-16-18-26(19-17-25)32-22-27(29)23(3)14-12-7-5-2/h16-21,23,27H,4-15,22H2,1-3H3
InChIKeyBQQVJFHZLDGWRC-UHFFFAOYSA-N
XLogP8.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 58.37
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

5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
5-dodecyl-2-[4-(3-fluoro-4-methylhexoxy)phenyl]pyrimidine
CID 18697088
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine (CID 18697267) is 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OCC(F)C(C)CCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine?
The InChIKey is BQQVJFHZLDGWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN2O/c1-4-6-8-9-10-11-13-15-24-20-30-28(31-21-24)25-16-18-26(19-17-25)32-22-27(29)23(3)14-12-7-5-2/h16-21,23,27H,4-15,22H2,1-3H3.
What are the key properties of 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine?
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine has a molecular weight of 442.66 g/mol, XLogP of 8.37, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 18697267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).