2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine

C29H44F2N2O — CID 19380661

IUPAC2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
SMILESCCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)c(F)c2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-16-24-22-32-29(33-23-24)25-17-18-28(27(31)21-25)34-20-19-26(30)15-4-2/h17-18,21-23,26H,3-16,19-20H2,1-2H3
InChIKeyMYVBPIXEVVRADH-UHFFFAOYSA-N
MW474.68 g/mol
LogP9.04
Rot. Bonds19

About 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine

2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine (PubChem CID 19380661) has the molecular formula C29H44F2N2O and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
PubChem CID19380661
Molecular FormulaC29H44F2N2O
Molecular Weight474.68 g/mol
Exact Mass474.34
IUPAC Name2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine
SMILESCCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)c(F)c2)nc1
InChIInChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-16-24-22-32-29(33-23-24)25-17-18-28(27(31)21-25)34-20-19-26(30)15-4-2/h17-18,21-23,26H,3-16,19-20H2,1-2H3
InChIKeyMYVBPIXEVVRADH-UHFFFAOYSA-N
XLogP9.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 59.04
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

2-[3-fluoro-4-(3-fluoroundecoxy)phenyl]-5-hexylpyrimidine
CID 19380741
5-(4-decylphenyl)-2-[3-fluoro-4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19105691
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine?
The IUPAC name of 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine (CID 19380661) is 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine.
What is the SMILES notation for 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine?
The canonical SMILES for 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine is CCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)c(F)c2)nc1.
What is the InChIKey of 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine?
The InChIKey is MYVBPIXEVVRADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-16-24-22-32-29(33-23-24)25-17-18-28(27(31)21-25)34-20-19-26(30)15-4-2/h17-18,21-23,26H,3-16,19-20H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine?
2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine has a molecular weight of 474.68 g/mol, XLogP of 9.04, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-fluorohexoxy)phenyl]-5-tridecylpyrimidine is sourced from PubChem (CID 19380661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).