4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine

C11H4ClF4N3O2 — CID 107290412

IUPAC4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H4ClF4N3O2/c12-10-9(19(20)21)8(17-4-18-10)5-1-2-7(13)6(3-5)11(14,15)16/h1-4H
InChIKeyBXDHPSDVXWWWSU-UHFFFAOYSA-N
MW321.62 g/mol
LogP3.86
Rot. Bonds2

About 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine

4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine (PubChem CID 107290412) has the molecular formula C11H4ClF4N3O2 and a molecular weight of 321.62 g/mol. Its IUPAC name is 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine
PubChem CID107290412
Molecular FormulaC11H4ClF4N3O2
Molecular Weight321.62 g/mol
Exact Mass320.99
IUPAC Name4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine
SMILESO=[N+]([O-])c1c(Cl)ncnc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H4ClF4N3O2/c12-10-9(19(20)21)8(17-4-18-10)5-1-2-7(13)6(3-5)11(14,15)16/h1-4H
InChIKeyBXDHPSDVXWWWSU-UHFFFAOYSA-N
XLogP3.86
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.62
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-6-(3-chloro-5-fluorophenyl)-5-nitropyrimidine
CID 115504731
4-chloro-5-nitro-6-[4-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 102709028
6-chloro-N-(5-chloro-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 62101185
6-(3-fluoro-4-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 115502718
4-chloro-6-(2,5-difluorophenoxy)-5-nitropyrimidine
CID 55169851
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrimidine-5-carbaldehyde
CID 107290408
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
4-chloro-6-(2-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100404
4-(3-chlorophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 45156540
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224344
4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 53224345

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine (CID 107290412) is 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine is O=[N+]([O-])c1c(Cl)ncnc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine?
The InChIKey is BXDHPSDVXWWWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF4N3O2/c12-10-9(19(20)21)8(17-4-18-10)5-1-2-7(13)6(3-5)11(14,15)16/h1-4H.
What are the key properties of 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine?
4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine has a molecular weight of 321.62 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine is sourced from PubChem (CID 107290412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).