1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate

C12H7F7O2 — CID 140592112

IUPAC1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H7F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h2-6H,1H2
InChIKeyVHUCMGCSEQBQSG-UHFFFAOYSA-N
MW316.17 g/mol
LogP4.03
Rot. Bonds4

About 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate

1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate (PubChem CID 140592112) has the molecular formula C12H7F7O2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate
PubChem CID140592112
Molecular FormulaC12H7F7O2
Molecular Weight316.17 g/mol
Exact Mass316.03
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate
SMILESC=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H7F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h2-6H,1H2
InChIKeyVHUCMGCSEQBQSG-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate (CID 140592112) is 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate is C=C(C(=O)OC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate?
The InChIKey is VHUCMGCSEQBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O2/c1-7(8-5-3-2-4-6-8)9(20)21-12(18,19)10(13,14)11(15,16)17/h2-6H,1H2.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate?
1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate has a molecular weight of 316.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl 2-phenylprop-2-enoate is sourced from PubChem (CID 140592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).