2-chloro-1,1,1,3,4,4,4-heptafluorobutane

C4H2ClF7 — CID 2778825

IUPAC2-chloro-1,1,1,3,4,4,4-heptafluorobutane
SMILESFC(C(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
InChIKeyYCBUFAWATXHLGJ-UHFFFAOYSA-N
MW218.50 g/mol
LogP3.06
Rot. Bonds1

About 2-chloro-1,1,1,3,4,4,4-heptafluorobutane

2-chloro-1,1,1,3,4,4,4-heptafluorobutane (PubChem CID 2778825) has the molecular formula C4H2ClF7 and a molecular weight of 218.50 g/mol. Its IUPAC name is 2-chloro-1,1,1,3,4,4,4-heptafluorobutane.

Molecular Properties

Compound Name2-chloro-1,1,1,3,4,4,4-heptafluorobutane
PubChem CID2778825
Molecular FormulaC4H2ClF7
Molecular Weight218.50 g/mol
Exact Mass217.97
IUPAC Name2-chloro-1,1,1,3,4,4,4-heptafluorobutane
SMILESFC(C(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
InChIKeyYCBUFAWATXHLGJ-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.50
LogP ≤ 53.06
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-1,1,1,3,4,4,4-heptafluorobutane?
The IUPAC name of 2-chloro-1,1,1,3,4,4,4-heptafluorobutane (CID 2778825) is 2-chloro-1,1,1,3,4,4,4-heptafluorobutane.
What is the SMILES notation for 2-chloro-1,1,1,3,4,4,4-heptafluorobutane?
The canonical SMILES for 2-chloro-1,1,1,3,4,4,4-heptafluorobutane is FC(C(Cl)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-1,1,1,3,4,4,4-heptafluorobutane?
The InChIKey is YCBUFAWATXHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H.
What are the key properties of 2-chloro-1,1,1,3,4,4,4-heptafluorobutane?
2-chloro-1,1,1,3,4,4,4-heptafluorobutane has a molecular weight of 218.50 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,3,4,4,4-heptafluorobutane is sourced from PubChem (CID 2778825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).