4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine

C12H9ClFN3O3 — CID 166192494

IUPAC4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1F
InChIInChI=1S/C12H9ClFN3O3/c1-2-9-11(14)12(16-6-15-9)20-7-3-4-10(17(18)19)8(13)5-7/h3-6H,2H2,1H3
InChIKeyPBAYNKLGKMMRRF-UHFFFAOYSA-N
MW297.67 g/mol
LogP3.53
Rot. Bonds4

About 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine

4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine (PubChem CID 166192494) has the molecular formula C12H9ClFN3O3 and a molecular weight of 297.67 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
PubChem CID166192494
Molecular FormulaC12H9ClFN3O3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine
SMILESCCc1ncnc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1F
InChIInChI=1S/C12H9ClFN3O3/c1-2-9-11(14)12(16-6-15-9)20-7-3-4-10(17(18)19)8(13)5-7/h3-6H,2H2,1H3
InChIKeyPBAYNKLGKMMRRF-UHFFFAOYSA-N
XLogP3.53
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
CID 122145633
6-(3-chloro-4-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80880750
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
2-bromo-5-(6-ethyl-5-fluoropyrimidin-4-yl)oxybenzaldehyde
CID 133421316
5-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-2,3-dihydroinden-1-one
CID 100633134
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
2-(3-chloro-4-nitrophenoxy)-6-methylpyridine-3-carbonitrile
CID 62113771
4-chloro-6-(3-fluoro-4-nitrophenoxy)-5-propan-2-ylpyrimidine
CID 63734023
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine (CID 166192494) is 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine is CCc1ncnc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1F.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine?
The InChIKey is PBAYNKLGKMMRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3/c1-2-9-11(14)12(16-6-15-9)20-7-3-4-10(17(18)19)8(13)5-7/h3-6H,2H2,1H3.
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine?
4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine has a molecular weight of 297.67 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-6-ethyl-5-fluoropyrimidine is sourced from PubChem (CID 166192494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).