4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane

C5H6ClF5 — CID 12613474

IUPAC4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane
SMILESCC(CCl)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6ClF5/c1-3(2-6)4(7,8)5(9,10)11/h3H,2H2,1H3
InChIKeyLJLJJKYEAJZNGG-UHFFFAOYSA-N
MW196.55 g/mol
LogP3.06
Rot. Bonds2

About 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane

4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane (PubChem CID 12613474) has the molecular formula C5H6ClF5 and a molecular weight of 196.55 g/mol. Its IUPAC name is 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane.

Molecular Properties

Compound Name4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane
PubChem CID12613474
Molecular FormulaC5H6ClF5
Molecular Weight196.55 g/mol
Exact Mass196.01
IUPAC Name4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane
SMILESCC(CCl)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6ClF5/c1-3(2-6)4(7,8)5(9,10)11/h3H,2H2,1H3
InChIKeyLJLJJKYEAJZNGG-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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-1,1,1,2-tetrafluoro-2-methylpropane
CID 14066891
2-(Chloromethyl)-1,1,1-trifluorobutane
CID 12804440
3-Chloro-1,1,1-trifluoro-2-methylbutane
CID 12804442
4-Chloro-1,1,1-trifluoro-2-methylbutane
CID 12804443
1,4-Dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane
CID 12829420
5-Chloro-1,1,2,2-tetrafluoro-4-methylpentane
CID 18711492
1-Chloro-1,1,2,4,4-pentafluoro-3-methylbutane
CID 19781240
3-Chloro-2-(difluoromethyl)-1,1,1,3-tetrafluorobutane
CID 19781242
1-Chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane
CID 19781244
2-Methyl-4-chloro-1,1,2,3,3,4,4-heptafluorobutane
CID 19781245
3-Chloro-1,1,1,3-tetrafluoro-2-(fluoromethyl)butane
CID 19781247
4-Chloro-2-(chloromethyl)-1,1,1-trifluorobutane
CID 21459225

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane?
The IUPAC name of 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane (CID 12613474) is 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane.
What is the SMILES notation for 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane?
The canonical SMILES for 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane is CC(CCl)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane?
The InChIKey is LJLJJKYEAJZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF5/c1-3(2-6)4(7,8)5(9,10)11/h3H,2H2,1H3.
What are the key properties of 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane?
4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane 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 4-chloro-1,1,1,2,2-pentafluoro-3-methylbutane is sourced from PubChem (CID 12613474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).