2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine

C34H54F2N2O — CID 18697346

IUPAC2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C34H54F2N2O/c1-3-5-7-8-9-10-11-12-13-15-17-29-27-37-34(38-28-29)30-21-23-33(24-22-30)39-26-25-32(36)20-16-19-31(35)18-14-6-4-2/h21-24,27-28,31-32H,3-20,25-26H2,1-2H3
InChIKeyLAFDOYSCNYHBNR-UHFFFAOYSA-N
MW544.82 g/mol
LogP10.80
Rot. Bonds24

About 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine

2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine (PubChem CID 18697346) has the molecular formula C34H54F2N2O and a molecular weight of 544.82 g/mol. Its IUPAC name is 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
PubChem CID18697346
Molecular FormulaC34H54F2N2O
Molecular Weight544.82 g/mol
Exact Mass544.42
IUPAC Name2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC(F)CCCCC)cc2)nc1
InChIInChI=1S/C34H54F2N2O/c1-3-5-7-8-9-10-11-12-13-15-17-29-27-37-34(38-28-29)30-21-23-33(24-22-30)39-26-25-32(36)20-16-19-31(35)18-14-6-4-2/h21-24,27-28,31-32H,3-20,25-26H2,1-2H3
InChIKeyLAFDOYSCNYHBNR-UHFFFAOYSA-N
XLogP10.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 510.80
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-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
CID 19380701
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
5-(3,7-difluorododecoxy)-2-(4-undecylphenyl)pyrimidine
CID 18697020

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine?
The IUPAC name of 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine (CID 18697346) is 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine.
What is the SMILES notation for 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine?
The canonical SMILES for 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine is CCCCCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCCC(F)CCCCC)cc2)nc1.
What is the InChIKey of 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine?
The InChIKey is LAFDOYSCNYHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54F2N2O/c1-3-5-7-8-9-10-11-12-13-15-17-29-27-37-34(38-28-29)30-21-23-33(24-22-30)39-26-25-32(36)20-16-19-31(35)18-14-6-4-2/h21-24,27-28,31-32H,3-20,25-26H2,1-2H3.
What are the key properties of 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine?
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine has a molecular weight of 544.82 g/mol, XLogP of 10.80, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine is sourced from PubChem (CID 18697346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).