2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine

C26H38F2N2O — CID 21197147

IUPAC2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2F)nc1
InChIInChI=1S/C26H38F2N2O/c1-3-4-5-6-7-8-12-17-31-23-19-29-26(30-20-23)24-16-15-22(18-25(24)28)14-11-9-10-13-21(2)27/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyMVCJCGYOFOJQIA-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.87
Rot. Bonds16

About 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine

2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine (PubChem CID 21197147) has the molecular formula C26H38F2N2O and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine.

Molecular Properties

Compound Name2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
PubChem CID21197147
Molecular FormulaC26H38F2N2O
Molecular Weight432.60 g/mol
Exact Mass432.30
IUPAC Name2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
SMILESCCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2F)nc1
InChIInChI=1S/C26H38F2N2O/c1-3-4-5-6-7-8-12-17-31-23-19-29-26(30-20-23)24-16-15-22(18-25(24)28)14-11-9-10-13-21(2)27/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyMVCJCGYOFOJQIA-UHFFFAOYSA-N
XLogP7.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.87
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-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[2-fluoro-4-(4-methylhexoxy)phenyl]-5-(4-octylphenyl)pyrimidine
CID 14817238
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
5-decoxy-2-[3-fluoro-4-(4-fluoropentyl)phenyl]pyrimidine
CID 21197143
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-(2-fluoro-4-octylphenyl)pyrimidine
CID 57127458
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine?
The IUPAC name of 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine (CID 21197147) is 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine.
What is the SMILES notation for 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine?
The canonical SMILES for 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine is CCCCCCCCCOc1cnc(-c2ccc(CCCCCC(C)F)cc2F)nc1.
What is the InChIKey of 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine?
The InChIKey is MVCJCGYOFOJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N2O/c1-3-4-5-6-7-8-12-17-31-23-19-29-26(30-20-23)24-16-15-22(18-25(24)28)14-11-9-10-13-21(2)27/h15-16,18-21H,3-14,17H2,1-2H3.
What are the key properties of 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine?
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine has a molecular weight of 432.60 g/mol, XLogP of 7.87, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine is sourced from PubChem (CID 21197147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).