1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane

C7H6Cl3F7O — CID 151300739

IUPAC1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(F)(OCCCC(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C7H6Cl3F7O/c8-4(9,10)2-1-3-18-5(11,6(12,13)14)7(15,16)17/h1-3H2
InChIKeyOCJFYLNBRVFBIQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.94
Rot. Bonds4

About 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane

1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane (PubChem CID 151300739) has the molecular formula C7H6Cl3F7O and a molecular weight of 345.47 g/mol. Its IUPAC name is 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane.

Molecular Properties

Compound Name1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
PubChem CID151300739
Molecular FormulaC7H6Cl3F7O
Molecular Weight345.47 g/mol
Exact Mass343.94
IUPAC Name1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane
SMILESFC(F)(F)C(F)(OCCCC(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C7H6Cl3F7O/c8-4(9,10)2-1-3-18-5(11,6(12,13)14)7(15,16)17/h1-3H2
InChIKeyOCJFYLNBRVFBIQ-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.94
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 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The IUPAC name of 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane (CID 151300739) is 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane.
What is the SMILES notation for 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The canonical SMILES for 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane is FC(F)(F)C(F)(OCCCC(Cl)(Cl)Cl)C(F)(F)F.
What is the InChIKey of 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
The InChIKey is OCJFYLNBRVFBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3F7O/c8-4(9,10)2-1-3-18-5(11,6(12,13)14)7(15,16)17/h1-3H2.
What are the key properties of 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane?
1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane has a molecular weight of 345.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane is sourced from PubChem (CID 151300739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).