1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane

C5H4ClF7 — CID 19781244

IUPAC1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane
SMILESCC(F)(F)C(F)(C(F)F)C(F)(F)Cl
InChIInChI=1S/C5H4ClF7/c1-3(9,10)4(11,2(7)8)5(6,12)13/h2H,1H3
InChIKeyCKKKKIDNYMMFSD-UHFFFAOYSA-N
MW232.53 g/mol
LogP3.45
Rot. Bonds3

About 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane

1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane (PubChem CID 19781244) has the molecular formula C5H4ClF7 and a molecular weight of 232.53 g/mol. Its IUPAC name is 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane.

Molecular Properties

Compound Name1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane
PubChem CID19781244
Molecular FormulaC5H4ClF7
Molecular Weight232.53 g/mol
Exact Mass231.99
IUPAC Name1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane
SMILESCC(F)(F)C(F)(C(F)F)C(F)(F)Cl
InChIInChI=1S/C5H4ClF7/c1-3(9,10)4(11,2(7)8)5(6,12)13/h2H,1H3
InChIKeyCKKKKIDNYMMFSD-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.53
LogP ≤ 53.45
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 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane?
The IUPAC name of 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane (CID 19781244) is 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane.
What is the SMILES notation for 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane?
The canonical SMILES for 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane is CC(F)(F)C(F)(C(F)F)C(F)(F)Cl.
What is the InChIKey of 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane?
The InChIKey is CKKKKIDNYMMFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF7/c1-3(9,10)4(11,2(7)8)5(6,12)13/h2H,1H3.
What are the key properties of 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane?
1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane has a molecular weight of 232.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(difluoromethyl)-1,1,2,3,3-pentafluorobutane is sourced from PubChem (CID 19781244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).