2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine

C12H9Cl3N2 — CID 114552967

IUPAC2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine
SMILESClc1ccc(CC(Cl)c2ncccn2)cc1Cl
InChIInChI=1S/C12H9Cl3N2/c13-9-3-2-8(6-10(9)14)7-11(15)12-16-4-1-5-17-12/h1-6,11H,7H2
InChIKeyYFPIHRPEXMBUHW-UHFFFAOYSA-N
MW287.58 g/mol
LogP4.31
Rot. Bonds3

About 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine

2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine (PubChem CID 114552967) has the molecular formula C12H9Cl3N2 and a molecular weight of 287.58 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine
PubChem CID114552967
Molecular FormulaC12H9Cl3N2
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine
SMILESClc1ccc(CC(Cl)c2ncccn2)cc1Cl
InChIInChI=1S/C12H9Cl3N2/c13-9-3-2-8(6-10(9)14)7-11(15)12-16-4-1-5-17-12/h1-6,11H,7H2
InChIKeyYFPIHRPEXMBUHW-UHFFFAOYSA-N
XLogP4.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-chloro-2-(4-chlorophenyl)ethyl]pyrimidine
CID 114552930
1-(3-chloro-2-pyridinyl)-2-(3,4-dichlorophenyl)ethanamine
CID 103443990
2-chloro-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]furan
CID 106689813
2-(3,4-dichlorophenyl)-N-methyl-1-pyridin-2-ylethanamine
CID 62601667
2-(3,4-dichlorophenyl)-1-quinolin-8-ylethanol
CID 65148875
2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 55197767
1,2-dichloro-4-[2-chloro-2-(2,4-difluorophenyl)ethyl]benzene
CID 63433697
2-bromo-3-chloro-5-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 80533591
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-3-methylthiophene
CID 63531439
3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-2,5-dimethylfuran
CID 63530762
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
3-[3-(3,4-dichlorophenyl)-2-hydrazinylpropyl]pyridin-2-amine
CID 105210921

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine?
The IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine (CID 114552967) is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine?
The canonical SMILES for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine is Clc1ccc(CC(Cl)c2ncccn2)cc1Cl.
What is the InChIKey of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine?
The InChIKey is YFPIHRPEXMBUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2/c13-9-3-2-8(6-10(9)14)7-11(15)12-16-4-1-5-17-12/h1-6,11H,7H2.
What are the key properties of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine?
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine has a molecular weight of 287.58 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]pyrimidine is sourced from PubChem (CID 114552967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).