2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine

C24H35FN2O — CID 19380701

IUPAC2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1
InChIInChI=1S/C24H35FN2O/c1-3-5-6-7-8-9-11-20-18-26-24(27-19-20)21-12-14-23(15-13-21)28-17-16-22(25)10-4-2/h12-15,18-19,22H,3-11,16-17H2,1-2H3
InChIKeyFIFCBGDWTRTSOB-UHFFFAOYSA-N
MW386.56 g/mol
LogP6.95
Rot. Bonds14

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

2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine (PubChem CID 19380701) has the molecular formula C24H35FN2O and a molecular weight of 386.56 g/mol. Its IUPAC name is 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
PubChem CID19380701
Molecular FormulaC24H35FN2O
Molecular Weight386.56 g/mol
Exact Mass386.27
IUPAC Name2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1
InChIInChI=1S/C24H35FN2O/c1-3-5-6-7-8-9-11-20-18-26-24(27-19-20)21-12-14-23(15-13-21)28-17-16-22(25)10-4-2/h12-15,18-19,22H,3-11,16-17H2,1-2H3
InChIKeyFIFCBGDWTRTSOB-UHFFFAOYSA-N
XLogP6.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 56.95
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-fluorohexoxy)phenyl]-5-undecylpyrimidine
CID 19380659
5-decyl-2-[4-(4-fluoroheptoxy)phenyl]pyrimidine
CID 19105694
5-decyl-2-[4-[(3S)-3-fluoroheptoxy]phenyl]pyrimidine
CID 54434508
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
5-dodecyl-2-[4-(3-fluoroheptoxy)phenyl]pyrimidine
CID 19380695
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
2-[4-(3,7-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18697313
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764
2-[4-(3,7-difluorododecoxy)phenyl]-5-dodecylpyrimidine
CID 18697346
2-[4-(3,6-difluorooctoxy)phenyl]-5-undecylpyrimidine
CID 18697050
5-dodecyl-2-[4-(3-fluoropentoxy)phenyl]pyrimidine
CID 19380757
2-(4-decylphenyl)-5-(3,6-difluorononoxy)pyrimidine
CID 18696843

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine (CID 19380701) is 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCC(F)CCC)cc2)nc1.
What is the InChIKey of 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine?
The InChIKey is FIFCBGDWTRTSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O/c1-3-5-6-7-8-9-11-20-18-26-24(27-19-20)21-12-14-23(15-13-21)28-17-16-22(25)10-4-2/h12-15,18-19,22H,3-11,16-17H2,1-2H3.
What are the key properties of 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine?
2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine has a molecular weight of 386.56 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorohexoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 19380701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).