1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene

C13H16Cl2F2O — CID 103211133

IUPAC1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)CCOCC(F)F)c(C)cc1Cl
InChIInChI=1S/C13H16Cl2F2O/c1-8-6-12(15)9(2)5-10(8)11(14)3-4-18-7-13(16)17/h5-6,11,13H,3-4,7H2,1-2H3
InChIKeyJAWFAWNEUCJKOX-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.91
Rot. Bonds6

About 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene

1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene (PubChem CID 103211133) has the molecular formula C13H16Cl2F2O and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene
PubChem CID103211133
Molecular FormulaC13H16Cl2F2O
Molecular Weight297.17 g/mol
Exact Mass296.05
IUPAC Name1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)CCOCC(F)F)c(C)cc1Cl
InChIInChI=1S/C13H16Cl2F2O/c1-8-6-12(15)9(2)5-10(8)11(14)3-4-18-7-13(16)17/h5-6,11,13H,3-4,7H2,1-2H3
InChIKeyJAWFAWNEUCJKOX-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethylphenyl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
CID 103207627
1-bromo-2-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-5-fluorobenzene
CID 103211447
1,2-dichloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]benzene
CID 103210698
3-(2,2-difluoroethoxy)-1-(2,4-dimethylphenyl)-N-methylpropan-1-amine
CID 103149424
1-(2-chloro-4,5-difluorophenyl)-3-(2,2-difluoroethoxy)propan-1-ol
CID 107477047
(1S)-1-(4-chloro-2,5-dimethylphenyl)propan-1-amine
CID 82758328
1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene
CID 103211192
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-(5-chloro-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207998
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 103149759
3-(2,2-difluoroethoxy)-1-(4-methoxy-2-methylphenyl)-N-methylpropan-1-amine
CID 103149230
3-(2,2-difluoroethoxy)-N-methyl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 103207219

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene?
The IUPAC name of 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene (CID 103211133) is 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene.
What is the SMILES notation for 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene?
The canonical SMILES for 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene is Cc1cc(C(Cl)CCOCC(F)F)c(C)cc1Cl.
What is the InChIKey of 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene?
The InChIKey is JAWFAWNEUCJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2F2O/c1-8-6-12(15)9(2)5-10(8)11(14)3-4-18-7-13(16)17/h5-6,11,13H,3-4,7H2,1-2H3.
What are the key properties of 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene?
1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene has a molecular weight of 297.17 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]-2,5-dimethylbenzene is sourced from PubChem (CID 103211133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).