4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane

C5H5ClF6 — CID 21459273

IUPAC4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane
SMILESCC(F)(C(F)Cl)C(F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-4(9,3(6)8)2(7)5(10,11)12/h2-3H,1H3
InChIKeyZCIGOVUMXOJKOF-UHFFFAOYSA-N
MW214.54 g/mol
LogP3.15
Rot. Bonds2

About 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane

4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane (PubChem CID 21459273) has the molecular formula C5H5ClF6 and a molecular weight of 214.54 g/mol. Its IUPAC name is 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane.

Molecular Properties

Compound Name4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane
PubChem CID21459273
Molecular FormulaC5H5ClF6
Molecular Weight214.54 g/mol
Exact Mass214.00
IUPAC Name4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane
SMILESCC(F)(C(F)Cl)C(F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-4(9,3(6)8)2(7)5(10,11)12/h2-3H,1H3
InChIKeyZCIGOVUMXOJKOF-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.54
LogP ≤ 53.15
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 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane?
The IUPAC name of 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane (CID 21459273) is 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane.
What is the SMILES notation for 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane?
The canonical SMILES for 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane is CC(F)(C(F)Cl)C(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane?
The InChIKey is ZCIGOVUMXOJKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF6/c1-4(9,3(6)8)2(7)5(10,11)12/h2-3H,1H3.
What are the key properties of 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane?
4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane has a molecular weight of 214.54 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1,2,3,4-hexafluoro-3-methylbutane is sourced from PubChem (CID 21459273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).