[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide

C12H11BF7NO3 — CID 159499781

IUPAC[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide
SMILESC=CC(N)=O.OB(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BF7O2.C3H5NO/c11-7(12,8(13,14)9(15,16)17)5-3-1-2-4-6(5)10(18)19;1-2-3(4)5/h1-4,18-19H;2H,1H2,(H2,4,5)
InChIKeyLZFUCNNVGBHXPG-UHFFFAOYSA-N
MW361.02 g/mol
LogP1.31
Rot. Bonds4

About [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide

[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide (PubChem CID 159499781) has the molecular formula C12H11BF7NO3 and a molecular weight of 361.02 g/mol. Its IUPAC name is [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide.

Molecular Properties

Compound Name[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide
PubChem CID159499781
Molecular FormulaC12H11BF7NO3
Molecular Weight361.02 g/mol
Exact Mass361.07
IUPAC Name[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide
SMILESC=CC(N)=O.OB(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BF7O2.C3H5NO/c11-7(12,8(13,14)9(15,16)17)5-3-1-2-4-6(5)10(18)19;1-2-3(4)5/h1-4,18-19H;2H,1H2,(H2,4,5)
InChIKeyLZFUCNNVGBHXPG-UHFFFAOYSA-N
XLogP1.31
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.02
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide?
The IUPAC name of [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide (CID 159499781) is [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide.
What is the SMILES notation for [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide?
The canonical SMILES for [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide is C=CC(N)=O.OB(O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide?
The InChIKey is LZFUCNNVGBHXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BF7O2.C3H5NO/c11-7(12,8(13,14)9(15,16)17)5-3-1-2-4-6(5)10(18)19;1-2-3(4)5/h1-4,18-19H;2H,1H2,(H2,4,5).
What are the key properties of [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide?
[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide has a molecular weight of 361.02 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid;prop-2-enamide is sourced from PubChem (CID 159499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).