hex-5-en-3-yl 2-chloro-2,2-difluoroacetate

C8H11ClF2O2 — CID 58623347

IUPAChex-5-en-3-yl 2-chloro-2,2-difluoroacetate
SMILESC=CCC(CC)OC(=O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyQVXZJRWGVDLPAM-UHFFFAOYSA-N
MW212.62 g/mol
LogP2.72
Rot. Bonds5

About hex-5-en-3-yl 2-chloro-2,2-difluoroacetate

hex-5-en-3-yl 2-chloro-2,2-difluoroacetate (PubChem CID 58623347) has the molecular formula C8H11ClF2O2 and a molecular weight of 212.62 g/mol. Its IUPAC name is hex-5-en-3-yl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namehex-5-en-3-yl 2-chloro-2,2-difluoroacetate
PubChem CID58623347
Molecular FormulaC8H11ClF2O2
Molecular Weight212.62 g/mol
Exact Mass212.04
IUPAC Namehex-5-en-3-yl 2-chloro-2,2-difluoroacetate
SMILESC=CCC(CC)OC(=O)C(F)(F)Cl
InChIInChI=1S/C8H11ClF2O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h3,6H,1,4-5H2,2H3
InChIKeyQVXZJRWGVDLPAM-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.62
LogP ≤ 52.72
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 hex-5-en-3-yl 2-chloro-2,2-difluoroacetate?
The IUPAC name of hex-5-en-3-yl 2-chloro-2,2-difluoroacetate (CID 58623347) is hex-5-en-3-yl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for hex-5-en-3-yl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for hex-5-en-3-yl 2-chloro-2,2-difluoroacetate is C=CCC(CC)OC(=O)C(F)(F)Cl.
What is the InChIKey of hex-5-en-3-yl 2-chloro-2,2-difluoroacetate?
The InChIKey is QVXZJRWGVDLPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h3,6H,1,4-5H2,2H3.
What are the key properties of hex-5-en-3-yl 2-chloro-2,2-difluoroacetate?
hex-5-en-3-yl 2-chloro-2,2-difluoroacetate has a molecular weight of 212.62 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 58623347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).