1,2,2-trichloro-1,1-difluorobutane

C4H5Cl3F2 — CID 21119103

IUPAC1,2,2-trichloro-1,1-difluorobutane
SMILESCCC(Cl)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H5Cl3F2/c1-2-3(5,6)4(7,8)9/h2H2,1H3
InChIKeyLDVMGIBVJPIRLV-UHFFFAOYSA-N
MW197.44 g/mol
LogP3.40
Rot. Bonds2

About 1,2,2-trichloro-1,1-difluorobutane

1,2,2-trichloro-1,1-difluorobutane (PubChem CID 21119103) has the molecular formula C4H5Cl3F2 and a molecular weight of 197.44 g/mol. Its IUPAC name is 1,2,2-trichloro-1,1-difluorobutane.

Molecular Properties

Compound Name1,2,2-trichloro-1,1-difluorobutane
PubChem CID21119103
Molecular FormulaC4H5Cl3F2
Molecular Weight197.44 g/mol
Exact Mass195.94
IUPAC Name1,2,2-trichloro-1,1-difluorobutane
SMILESCCC(Cl)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H5Cl3F2/c1-2-3(5,6)4(7,8)9/h2H2,1H3
InChIKeyLDVMGIBVJPIRLV-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
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1,1,1-trichloro-2-fluoro-2-methylbutane
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1,2-dichloro-1,1,2,2-tetrafluoroethane
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(2R)-1-bromo-2-chloro-1,1,2-trifluorobutane
CID 95757021
1,2-dichloro-1,1,2-trifluorobutane;2-methylprop-2-enoic acid
CID 173268787
1-chloro-1,1,2,2,2-pentafluoroethane;ethane
CID 141108517
1,1,1-trichloropropane;trihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloro-1,1-difluorobutane?
The IUPAC name of 1,2,2-trichloro-1,1-difluorobutane (CID 21119103) is 1,2,2-trichloro-1,1-difluorobutane.
What is the SMILES notation for 1,2,2-trichloro-1,1-difluorobutane?
The canonical SMILES for 1,2,2-trichloro-1,1-difluorobutane is CCC(Cl)(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2,2-trichloro-1,1-difluorobutane?
The InChIKey is LDVMGIBVJPIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3F2/c1-2-3(5,6)4(7,8)9/h2H2,1H3.
What are the key properties of 1,2,2-trichloro-1,1-difluorobutane?
1,2,2-trichloro-1,1-difluorobutane has a molecular weight of 197.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloro-1,1-difluorobutane is sourced from PubChem (CID 21119103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).