3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane

C5H5ClF6 — CID 21459254

IUPAC3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCC(Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-2(6)3(4(7,8)9)5(10,11)12/h2-3H,1H3
InChIKeyOMCHASYDEGILRM-UHFFFAOYSA-N
MW214.54 g/mol
LogP3.35
Rot. Bonds1

About 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane

3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane (PubChem CID 21459254) has the molecular formula C5H5ClF6 and a molecular weight of 214.54 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
PubChem CID21459254
Molecular FormulaC5H5ClF6
Molecular Weight214.54 g/mol
Exact Mass214.00
IUPAC Name3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCC(Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c1-2(6)3(4(7,8)9)5(10,11)12/h2-3H,1H3
InChIKeyOMCHASYDEGILRM-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.54
LogP ≤ 53.35
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-trifluoro-2-(trifluoromethyl)butane?
The IUPAC name of 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane (CID 21459254) is 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane is CC(Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The InChIKey is OMCHASYDEGILRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF6/c1-2(6)3(4(7,8)9)5(10,11)12/h2-3H,1H3.
What are the key properties of 3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
3-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane has a molecular weight of 214.54 g/mol, XLogP of 3.35, 1 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-trifluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 21459254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).