1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate

C6H3F6IO2 — CID 155054400

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6IO2/c1-2(13)3(14)15-4(5(7,8)9)6(10,11)12/h4H,1H2
InChIKeyVBXIJLVTAFEXHO-UHFFFAOYSA-N
MW347.98 g/mol
LogP2.97
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate (PubChem CID 155054400) has the molecular formula C6H3F6IO2 and a molecular weight of 347.98 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
PubChem CID155054400
Molecular FormulaC6H3F6IO2
Molecular Weight347.98 g/mol
Exact Mass347.91
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
SMILESC=C(I)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6IO2/c1-2(13)3(14)15-4(5(7,8)9)6(10,11)12/h4H,1H2
InChIKeyVBXIJLVTAFEXHO-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.98
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate (CID 155054400) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate is C=C(I)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate?
The InChIKey is VBXIJLVTAFEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F6IO2/c1-2(13)3(14)15-4(5(7,8)9)6(10,11)12/h4H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate has a molecular weight of 347.98 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate is sourced from PubChem (CID 155054400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).