4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine

C13H11BrClFN2O — CID 114020756

IUPAC4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2cccc(Br)c2F)ncn1
InChIInChI=1S/C13H11BrClFN2O/c1-19-12-6-8(17-7-18-12)5-11(15)9-3-2-4-10(14)13(9)16/h2-4,6-7,11H,5H2,1H3
InChIKeyHNVPTJSVTADLNR-UHFFFAOYSA-N
MW345.60 g/mol
LogP3.91
Rot. Bonds4

About 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine

4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine (PubChem CID 114020756) has the molecular formula C13H11BrClFN2O and a molecular weight of 345.60 g/mol. Its IUPAC name is 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
PubChem CID114020756
Molecular FormulaC13H11BrClFN2O
Molecular Weight345.60 g/mol
Exact Mass343.97
IUPAC Name4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2cccc(Br)c2F)ncn1
InChIInChI=1S/C13H11BrClFN2O/c1-19-12-6-8(17-7-18-12)5-11(15)9-3-2-4-10(14)13(9)16/h2-4,6-7,11H,5H2,1H3
InChIKeyHNVPTJSVTADLNR-UHFFFAOYSA-N
XLogP3.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-2-(3-chloro-2-fluorophenyl)ethyl]-6-methoxypyrimidine
CID 113397616
4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 107995691
4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
CID 114029843
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
1-(2-bromo-3-methylphenyl)-2-(6-methoxypyrimidin-4-yl)-N-methylethanamine
CID 107982928
1-(2-bromo-6-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanone
CID 114560010
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
1-(2-fluoro-4-methoxyphenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 102883534
4-(2-bromo-3-methoxypropyl)-6-methoxypyrimidine
CID 66320835
1-(3-bromo-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106647954
4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
CID 113397606
1-(4-chloro-3-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanol
CID 107995606

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine (CID 114020756) is 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine is COc1cc(CC(Cl)c2cccc(Br)c2F)ncn1.
What is the InChIKey of 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The InChIKey is HNVPTJSVTADLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O/c1-19-12-6-8(17-7-18-12)5-11(15)9-3-2-4-10(14)13(9)16/h2-4,6-7,11H,5H2,1H3.
What are the key properties of 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine has a molecular weight of 345.60 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine is sourced from PubChem (CID 114020756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).