2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine

C29H42F2N2 — CID 70114963

IUPAC2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
SMILESCCCCCCCCC=Cc1ccc(-c2ncc(CCCCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C29H42F2N2/c1-3-5-7-9-11-13-15-17-19-25-20-21-26(28(31)27(25)30)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h17,19-23H,3-16,18H2,1-2H3
InChIKeyDLPRUFFTILTSPE-UHFFFAOYSA-N
MW456.67 g/mol
LogP9.48
Rot. Bonds17

About 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine

2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine (PubChem CID 70114963) has the molecular formula C29H42F2N2 and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine.

Molecular Properties

Compound Name2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
PubChem CID70114963
Molecular FormulaC29H42F2N2
Molecular Weight456.67 g/mol
Exact Mass456.33
IUPAC Name2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
SMILESCCCCCCCCC=Cc1ccc(-c2ncc(CCCCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C29H42F2N2/c1-3-5-7-9-11-13-15-17-19-25-20-21-26(28(31)27(25)30)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h17,19-23H,3-16,18H2,1-2H3
InChIKeyDLPRUFFTILTSPE-UHFFFAOYSA-N
XLogP9.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
CID 54017457
2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
CID 21197075
2-(4-decoxy-2,3-difluorophenyl)-5-non-1-enylpyrimidine
CID 54375620
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine
CID 70027609

Frequently Asked Questions

What is the IUPAC name of 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine?
The IUPAC name of 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine (CID 70114963) is 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine.
What is the SMILES notation for 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine?
The canonical SMILES for 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine is CCCCCCCCC=Cc1ccc(-c2ncc(CCCCCCCCC)cn2)c(F)c1F.
What is the InChIKey of 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine?
The InChIKey is DLPRUFFTILTSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N2/c1-3-5-7-9-11-13-15-17-19-25-20-21-26(28(31)27(25)30)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h17,19-23H,3-16,18H2,1-2H3.
What are the key properties of 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine?
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine has a molecular weight of 456.67 g/mol, XLogP of 9.48, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine is sourced from PubChem (CID 70114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).