1,1,1-trichloro-2-fluorobutane

C4H6Cl3F — CID 57159886

IUPAC1,1,1-trichloro-2-fluorobutane
SMILESCCC(F)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3F/c1-2-3(8)4(5,6)7/h3H,2H2,1H3
InChIKeyLHSROJSIPGMWRU-UHFFFAOYSA-N
MW179.45 g/mol
LogP3.10
Rot. Bonds1

About 1,1,1-trichloro-2-fluorobutane

1,1,1-trichloro-2-fluorobutane (PubChem CID 57159886) has the molecular formula C4H6Cl3F and a molecular weight of 179.45 g/mol. Its IUPAC name is 1,1,1-trichloro-2-fluorobutane.

Molecular Properties

Compound Name1,1,1-trichloro-2-fluorobutane
PubChem CID57159886
Molecular FormulaC4H6Cl3F
Molecular Weight179.45 g/mol
Exact Mass177.95
IUPAC Name1,1,1-trichloro-2-fluorobutane
SMILESCCC(F)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl3F/c1-2-3(8)4(5,6)7/h3H,2H2,1H3
InChIKeyLHSROJSIPGMWRU-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-fluorobutane?
The IUPAC name of 1,1,1-trichloro-2-fluorobutane (CID 57159886) is 1,1,1-trichloro-2-fluorobutane.
What is the SMILES notation for 1,1,1-trichloro-2-fluorobutane?
The canonical SMILES for 1,1,1-trichloro-2-fluorobutane is CCC(F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-fluorobutane?
The InChIKey is LHSROJSIPGMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl3F/c1-2-3(8)4(5,6)7/h3H,2H2,1H3.
What are the key properties of 1,1,1-trichloro-2-fluorobutane?
1,1,1-trichloro-2-fluorobutane has a molecular weight of 179.45 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-fluorobutane is sourced from PubChem (CID 57159886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).