2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane

C5H5ClF6 — CID 89150301

IUPAC2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCCC(C(F)(F)F)(C(F)(F)F)Cl
InChIInChI=1S/C5H5ClF6/c1-2-3(6,4(7,8)9)5(10,11)12/h2H2,1H3
InChIKeyHATVYUGPIOGJJJ-UHFFFAOYSA-N
MW214.53 g/mol
LogP3.80
Rot. Bonds1

About 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane

2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane (PubChem CID 89150301) has the molecular formula C5H5ClF6 and a molecular weight of 214.53 g/mol. Its IUPAC name is 2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
PubChem CID89150301
Molecular FormulaC5H5ClF6
Molecular Weight214.53 g/mol
Exact Mass214.00
IUPAC Name2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane
SMILESCCC(C(F)(F)F)(C(F)(F)F)Cl
InChIInChI=1S/C5H5ClF6/c1-2-3(6,4(7,8)9)5(10,11)12/h2H2,1H3
InChIKeyHATVYUGPIOGJJJ-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity142

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2-Tetrafluoro-2-chloro-3,3-dimethylbutane
CID 85954314
3-Chloro-1,1,1,3-tetrafluorobutane
CID 22027026
2-Chloro-1,1,1,3-tetrafluoro-2-methylpropane
CID 14066892
3-Chloro-1,1,1,2-tetrafluoro-2-methylpropane
CID 14066891
2-Chloro-1,1,1-trifluoro-2-methylbutane
CID 12804441
1-Chloro-1,1,2,4-tetrafluoro-2-(trifluoromethyl)butane
CID 12829404
3-Chloro-1,1,1-trifluoro-3-methylbutane
CID 14985015
1-Chloro-1,1,3,3-tetrafluorobutane
CID 15334447
1-Chloro-1,1,2,4,4-pentafluoro-3-methylbutane
CID 19781240
2-Trifluoromethyl-1-chloro-1,1,2,4,4-pentafluorobutane
CID 19781241
3-Chloro-2-(difluoromethyl)-1,1,1,3-tetrafluorobutane
CID 19781242
1-Chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane
CID 19781244

Frequently Asked Questions

What is the IUPAC name of 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The IUPAC name of 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane (CID 89150301) is 2-chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane is CCC(C(F)(F)F)(C(F)(F)F)Cl.
What is the InChIKey of 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
The InChIKey is HATVYUGPIOGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF6/c1-2-3(6,4(7,8)9)5(10,11)12/h2H2,1H3.
What are the key properties of 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane?
2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane has a molecular weight of 214.53 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Chloro-1,1,1-trifluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 89150301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).