4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane

C7H8ClF7O — CID 21225311

IUPAC4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCCl
InChIInChI=1S/C7H8ClF7O/c8-2-1-3-16-4-5(9,10)6(11,12)7(13,14)15/h1-4H2
InChIKeyZCNLFVWHRBVTLL-UHFFFAOYSA-N
MW276.58 g/mol
LogP3.46
Rot. Bonds6

About 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane

4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane (PubChem CID 21225311) has the molecular formula C7H8ClF7O and a molecular weight of 276.58 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane.

Molecular Properties

Compound Name4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane
PubChem CID21225311
Molecular FormulaC7H8ClF7O
Molecular Weight276.58 g/mol
Exact Mass276.02
IUPAC Name4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCCl
InChIInChI=1S/C7H8ClF7O/c8-2-1-3-16-4-5(9,10)6(11,12)7(13,14)15/h1-4H2
InChIKeyZCNLFVWHRBVTLL-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.58
LogP ≤ 53.46
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The IUPAC name of 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane (CID 21225311) is 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane.
What is the SMILES notation for 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The canonical SMILES for 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane is FC(F)(F)C(F)(F)C(F)(F)COCCCCl.
What is the InChIKey of 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The InChIKey is ZCNLFVWHRBVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF7O/c8-2-1-3-16-4-5(9,10)6(11,12)7(13,14)15/h1-4H2.
What are the key properties of 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane?
4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane has a molecular weight of 276.58 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-1,1,1,2,2,3,3-heptafluorobutane is sourced from PubChem (CID 21225311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).