4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane

C8H12Cl3F3O — CID 54329741

IUPAC4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane
SMILESCCCCOC(Cl)(Cl)CC(Cl)C(F)(F)F
InChIInChI=1S/C8H12Cl3F3O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3
InChIKeySXMJSFUFOLRSPW-UHFFFAOYSA-N
MW287.54 g/mol
LogP4.49
Rot. Bonds6

About 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane

4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane (PubChem CID 54329741) has the molecular formula C8H12Cl3F3O and a molecular weight of 287.54 g/mol. Its IUPAC name is 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane
PubChem CID54329741
Molecular FormulaC8H12Cl3F3O
Molecular Weight287.54 g/mol
Exact Mass285.99
IUPAC Name4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane
SMILESCCCCOC(Cl)(Cl)CC(Cl)C(F)(F)F
InChIInChI=1S/C8H12Cl3F3O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3
InChIKeySXMJSFUFOLRSPW-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane?
The IUPAC name of 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane (CID 54329741) is 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane.
What is the SMILES notation for 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane?
The canonical SMILES for 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane is CCCCOC(Cl)(Cl)CC(Cl)C(F)(F)F.
What is the InChIKey of 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane?
The InChIKey is SXMJSFUFOLRSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3F3O/c1-2-3-4-15-7(10,11)5-6(9)8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane?
4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane has a molecular weight of 287.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,4,4-trichloro-1,1,1-trifluorobutane is sourced from PubChem (CID 54329741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).