2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane

C5H5ClF6 — CID 21459304

IUPAC2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane
SMILESFCCC(F)(C(F)Cl)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c6-3(8)4(9,1-2-7)5(10,11)12/h3H,1-2H2
InChIKeyXKAVUUKHMNGFBO-UHFFFAOYSA-N
MW214.54 g/mol
LogP3.15
Rot. Bonds3

About 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane

2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane (PubChem CID 21459304) has the molecular formula C5H5ClF6 and a molecular weight of 214.54 g/mol. Its IUPAC name is 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane.

Molecular Properties

Compound Name2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane
PubChem CID21459304
Molecular FormulaC5H5ClF6
Molecular Weight214.54 g/mol
Exact Mass214.00
IUPAC Name2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane
SMILESFCCC(F)(C(F)Cl)C(F)(F)F
InChIInChI=1S/C5H5ClF6/c6-3(8)4(9,1-2-7)5(10,11)12/h3H,1-2H2
InChIKeyXKAVUUKHMNGFBO-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.54
LogP ≤ 53.15
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 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane?
The IUPAC name of 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane (CID 21459304) is 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane.
What is the SMILES notation for 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane?
The canonical SMILES for 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane is FCCC(F)(C(F)Cl)C(F)(F)F.
What is the InChIKey of 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane?
The InChIKey is XKAVUUKHMNGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF6/c6-3(8)4(9,1-2-7)5(10,11)12/h3H,1-2H2.
What are the key properties of 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane?
2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane has a molecular weight of 214.54 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane is sourced from PubChem (CID 21459304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).