3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

C10H9Cl2F5O — CID 12814280

IUPAC3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)C(F)(F)F)C1C(=O)Cl
InChIInChI=1S/C10H9Cl2F5O/c1-8(2)4(6(8)7(12)18)3-5(11)9(13,14)10(15,16)17/h3-4,6H,1-2H3/b5-3-
InChIKeyVFEPNPDYERZKHB-HYXAFXHYSA-N
MW311.08 g/mol
LogP4.34
Rot. Bonds3

About 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 12814280) has the molecular formula C10H9Cl2F5O and a molecular weight of 311.08 g/mol. Its IUPAC name is 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID12814280
Molecular FormulaC10H9Cl2F5O
Molecular Weight311.08 g/mol
Exact Mass310.00
IUPAC Name3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(/C=C(\Cl)C(F)(F)C(F)(F)F)C1C(=O)Cl
InChIInChI=1S/C10H9Cl2F5O/c1-8(2)4(6(8)7(12)18)3-5(11)9(13,14)10(15,16)17/h3-4,6H,1-2H3/b5-3-
InChIKeyVFEPNPDYERZKHB-HYXAFXHYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 54.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 12814280) is 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)C(/C=C(\Cl)C(F)(F)C(F)(F)F)C1C(=O)Cl.
What is the InChIKey of 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is VFEPNPDYERZKHB-HYXAFXHYSA-N. The full InChI is InChI=1S/C10H9Cl2F5O/c1-8(2)4(6(8)7(12)18)3-5(11)9(13,14)10(15,16)17/h3-4,6H,1-2H3/b5-3-.
What are the key properties of 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 311.08 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 12814280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).