1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane

C5H3ClF8 — CID 19781241

IUPAC1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane
SMILESFC(F)CC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H3ClF8/c6-4(10,11)3(9,1-2(7)8)5(12,13)14/h2H,1H2
InChIKeyNZJODPRGAROQKZ-UHFFFAOYSA-N
MW250.52 g/mol
LogP3.74
Rot. Bonds3

About 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane

1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane (PubChem CID 19781241) has the molecular formula C5H3ClF8 and a molecular weight of 250.52 g/mol. Its IUPAC name is 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane
PubChem CID19781241
Molecular FormulaC5H3ClF8
Molecular Weight250.52 g/mol
Exact Mass249.98
IUPAC Name1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane
SMILESFC(F)CC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H3ClF8/c6-4(10,11)3(9,1-2(7)8)5(12,13)14/h2H,1H2
InChIKeyNZJODPRGAROQKZ-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.52
LogP ≤ 53.74
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-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane?
The IUPAC name of 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane (CID 19781241) is 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane is FC(F)CC(F)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane?
The InChIKey is NZJODPRGAROQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF8/c6-4(10,11)3(9,1-2(7)8)5(12,13)14/h2H,1H2.
What are the key properties of 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane?
1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane has a molecular weight of 250.52 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,2,4,4-pentafluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 19781241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).