1,1,1-trichloro-2,2-difluoro-2-methoxyethane

C3H3Cl3F2O — CID 12624

IUPAC1,1,1-trichloro-2,2-difluoro-2-methoxyethane
SMILESCOC(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3F2O/c1-9-3(7,8)2(4,5)6/h1H3
InChIKeyNNJDDMJXFCGEOF-UHFFFAOYSA-N
MW199.41 g/mol
LogP2.60
Rot. Bonds1

About 1,1,1-trichloro-2,2-difluoro-2-methoxyethane

1,1,1-trichloro-2,2-difluoro-2-methoxyethane (PubChem CID 12624) has the molecular formula C3H3Cl3F2O and a molecular weight of 199.41 g/mol. Its IUPAC name is 1,1,1-trichloro-2,2-difluoro-2-methoxyethane.

Molecular Properties

Compound Name1,1,1-trichloro-2,2-difluoro-2-methoxyethane
PubChem CID12624
Molecular FormulaC3H3Cl3F2O
Molecular Weight199.41 g/mol
Exact Mass197.92
IUPAC Name1,1,1-trichloro-2,2-difluoro-2-methoxyethane
SMILESCOC(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3F2O/c1-9-3(7,8)2(4,5)6/h1H3
InChIKeyNNJDDMJXFCGEOF-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2,2-difluoro-2-methoxyethane?
The IUPAC name of 1,1,1-trichloro-2,2-difluoro-2-methoxyethane (CID 12624) is 1,1,1-trichloro-2,2-difluoro-2-methoxyethane.
What is the SMILES notation for 1,1,1-trichloro-2,2-difluoro-2-methoxyethane?
The canonical SMILES for 1,1,1-trichloro-2,2-difluoro-2-methoxyethane is COC(F)(F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2,2-difluoro-2-methoxyethane?
The InChIKey is NNJDDMJXFCGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3F2O/c1-9-3(7,8)2(4,5)6/h1H3.
What are the key properties of 1,1,1-trichloro-2,2-difluoro-2-methoxyethane?
1,1,1-trichloro-2,2-difluoro-2-methoxyethane has a molecular weight of 199.41 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2,2-difluoro-2-methoxyethane is sourced from PubChem (CID 12624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).