1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene

C9H7Cl2F3O — CID 112613555

IUPAC1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1c(Cl)cccc1CCl
InChIInChI=1S/C9H7Cl2F3O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2
InChIKeyLLLBAAIYVXKXCL-UHFFFAOYSA-N
MW259.05 g/mol
LogP4.02
Rot. Bonds3

About 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene

1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 112613555) has the molecular formula C9H7Cl2F3O and a molecular weight of 259.05 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID112613555
Molecular FormulaC9H7Cl2F3O
Molecular Weight259.05 g/mol
Exact Mass257.98
IUPAC Name1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1c(Cl)cccc1CCl
InChIInChI=1S/C9H7Cl2F3O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2
InChIKeyLLLBAAIYVXKXCL-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanol
CID 112612892
1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
CID 140992298
1-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 103047074
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 112607694
2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 116790215
2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene (CID 112613555) is 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene is FC(F)(F)COc1c(Cl)cccc1CCl.
What is the InChIKey of 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is LLLBAAIYVXKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3O/c10-4-6-2-1-3-7(11)8(6)15-5-9(12,13)14/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene?
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 259.05 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 112613555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).