1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride

C5HClF6O — CID 162536529

IUPAC1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride
SMILESO=C(Cl)C1(F)C(F)C(F)(F)C1(F)F
InChIInChI=1S/C5HClF6O/c6-2(13)3(8)1(7)4(9,10)5(3,11)12/h1H
InChIKeyOZACLLQERRDFAP-UHFFFAOYSA-N
MW226.50 g/mol
LogP2.08
Rot. Bonds1

About 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride

1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride (PubChem CID 162536529) has the molecular formula C5HClF6O and a molecular weight of 226.50 g/mol. Its IUPAC name is 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride.

Molecular Properties

Compound Name1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride
PubChem CID162536529
Molecular FormulaC5HClF6O
Molecular Weight226.50 g/mol
Exact Mass225.96
IUPAC Name1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride
SMILESO=C(Cl)C1(F)C(F)C(F)(F)C1(F)F
InChIInChI=1S/C5HClF6O/c6-2(13)3(8)1(7)4(9,10)5(3,11)12/h1H
InChIKeyOZACLLQERRDFAP-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,2,3,3,4-hexafluorocyclobutan-1-ol
CID 91449587
1,2,2,3,3,4,4,5,5-nonafluorocyclopentane-1-carbonyl chloride
CID 141293641
1,1,2,2,3,3,4,5,5,6-decafluorocyclohexane
CID 23233742
2,2,4,4,6,6,8,8,9,10-decafluoroadamantane-1,3,5,7-tetrol
CID 89354579
1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride
CID 58854936
1,2-difluorocyclopentane-1-carbonyl chloride
CID 87187627
1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione
CID 19961380
1,1,2,2,3,3,4,4,5,6-decafluoro-5-methylcyclohexane
CID 154317052
1,1,2,2,3,3-hexafluorocyclobutane;1,1,2,2,3,3,4,4,5-nonafluorocyclopentane
CID 160699918
1,1,2,2,3,3,4,5,5,6-decafluoro-4-methylcyclohexane
CID 58854942
(1R)-2,2-difluorocyclopropane-1-carbonyl chloride
CID 124563920
3,3,4,4-tetrafluorocyclobutene-1,2-dicarboxylic acid
CID 154393408

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride?
The IUPAC name of 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride (CID 162536529) is 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride.
What is the SMILES notation for 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride?
The canonical SMILES for 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride is O=C(Cl)C1(F)C(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride?
The InChIKey is OZACLLQERRDFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClF6O/c6-2(13)3(8)1(7)4(9,10)5(3,11)12/h1H.
What are the key properties of 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride?
1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride has a molecular weight of 226.50 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride is sourced from PubChem (CID 162536529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).