5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine

C11H5ClF3N3O3 — CID 103596134

IUPAC5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ncnc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C11H5ClF3N3O3/c12-8-9(11(13,14)15)16-5-17-10(8)21-7-3-1-6(2-4-7)18(19)20/h1-5H
InChIKeyBFMNPIDVRWOQIQ-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.85
Rot. Bonds3

About 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine

5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 103596134) has the molecular formula C11H5ClF3N3O3 and a molecular weight of 319.63 g/mol. Its IUPAC name is 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID103596134
Molecular FormulaC11H5ClF3N3O3
Molecular Weight319.63 g/mol
Exact Mass319.00
IUPAC Name5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(Oc2ncnc(C(F)(F)F)c2Cl)cc1
InChIInChI=1S/C11H5ClF3N3O3/c12-8-9(11(13,14)15)16-5-17-10(8)21-7-3-1-6(2-4-7)18(19)20/h1-5H
InChIKeyBFMNPIDVRWOQIQ-UHFFFAOYSA-N
XLogP3.85
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.85
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

5-chloro-3-fluoro-2-(4-nitrophenoxy)pyridine
CID 79728734
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
5-methyl-6-(4-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80879024
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
2,3-dichloro-1-methoxy-4-(4-nitrophenoxy)benzene
CID 13145675
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine (CID 103596134) is 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine is O=[N+]([O-])c1ccc(Oc2ncnc(C(F)(F)F)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is BFMNPIDVRWOQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3O3/c12-8-9(11(13,14)15)16-5-17-10(8)21-7-3-1-6(2-4-7)18(19)20/h1-5H.
What are the key properties of 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine?
5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 319.63 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 103596134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).