4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid

C12H7F7O2 — CID 53427608

IUPAC4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)8(6-9(20)21)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKeyKBXCBBOPXFWBOU-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.99
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid

4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid (PubChem CID 53427608) has the molecular formula C12H7F7O2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid
PubChem CID53427608
Molecular FormulaC12H7F7O2
Molecular Weight316.17 g/mol
Exact Mass316.03
IUPAC Name4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)8(6-9(20)21)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKeyKBXCBBOPXFWBOU-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid (CID 53427608) is 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid is O=C(O)C=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid?
The InChIKey is KBXCBBOPXFWBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)8(6-9(20)21)7-4-2-1-3-5-7/h1-6H,(H,20,21).
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid?
4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid has a molecular weight of 316.17 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-3-phenylhex-2-enoic acid is sourced from PubChem (CID 53427608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).