hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate

C9H11ClF2O2 — CID 91692354

IUPAChepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyJPRRPDFZSRIYTG-UHFFFAOYSA-N
MW224.63 g/mol
LogP2.88
Rot. Bonds6

About hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate

hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate (PubChem CID 91692354) has the molecular formula C9H11ClF2O2 and a molecular weight of 224.63 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate
PubChem CID91692354
Molecular FormulaC9H11ClF2O2
Molecular Weight224.63 g/mol
Exact Mass224.04
IUPAC Namehepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyJPRRPDFZSRIYTG-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.63
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate?
The IUPAC name of hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate (CID 91692354) is hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate is C=CCC(CC=C)OC(=O)C(F)(F)Cl.
What is the InChIKey of hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate?
The InChIKey is JPRRPDFZSRIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2.
What are the key properties of hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate?
hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate has a molecular weight of 224.63 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91692354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).