3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane

C5H6ClF5 — CID 19781247

IUPAC3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane
SMILESCC(F)(Cl)C(CF)C(F)(F)F
InChIInChI=1S/C5H6ClF5/c1-4(6,8)3(2-7)5(9,10)11/h3H,2H2,1H3
InChIKeyFUYDOZNJTIISGT-UHFFFAOYSA-N
MW196.55 g/mol
LogP3.06
Rot. Bonds2

About 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane

3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane (PubChem CID 19781247) has the molecular formula C5H6ClF5 and a molecular weight of 196.55 g/mol. Its IUPAC name is 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane.

Molecular Properties

Compound Name3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane
PubChem CID19781247
Molecular FormulaC5H6ClF5
Molecular Weight196.55 g/mol
Exact Mass196.01
IUPAC Name3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane
SMILESCC(F)(Cl)C(CF)C(F)(F)F
InChIInChI=1S/C5H6ClF5/c1-4(6,8)3(2-7)5(9,10)11/h3H,2H2,1H3
InChIKeyFUYDOZNJTIISGT-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.55
LogP ≤ 53.06
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 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane?
The IUPAC name of 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane (CID 19781247) is 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane.
What is the SMILES notation for 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane?
The canonical SMILES for 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane is CC(F)(Cl)C(CF)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane?
The InChIKey is FUYDOZNJTIISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF5/c1-4(6,8)3(2-7)5(9,10)11/h3H,2H2,1H3.
What are the key properties of 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane?
3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane has a molecular weight of 196.55 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane is sourced from PubChem (CID 19781247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).