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

C5H4ClF7 — CID 12829404

IUPAC1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane
SMILESFCCC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H4ClF7/c6-4(9,10)3(8,1-2-7)5(11,12)13/h1-2H2
InChIKeyRNOQJBNAQWAUMJ-UHFFFAOYSA-N
MW232.53 g/mol
LogP3.45
Rot. Bonds3

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

1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane (PubChem CID 12829404) has the molecular formula C5H4ClF7 and a molecular weight of 232.53 g/mol. Its IUPAC name is 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane
PubChem CID12829404
Molecular FormulaC5H4ClF7
Molecular Weight232.53 g/mol
Exact Mass231.99
IUPAC Name1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane
SMILESFCCC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H4ClF7/c6-4(9,10)3(8,1-2-7)5(11,12)13/h1-2H2
InChIKeyRNOQJBNAQWAUMJ-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.53
LogP ≤ 53.45
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-tetrafluoro-2-(trifluoromethyl)butane?
The IUPAC name of 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane (CID 12829404) is 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane is FCCC(F)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane?
The InChIKey is RNOQJBNAQWAUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF7/c6-4(9,10)3(8,1-2-7)5(11,12)13/h1-2H2.
What are the key properties of 1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane?
1-chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane has a molecular weight of 232.53 g/mol, XLogP of 3.45, 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-tetrafluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 12829404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).