1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

C12H8F7NO — CID 71360990

IUPAC1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESO=C(C=CNc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)6-7-20-8-4-2-1-3-5-8/h1-7,20H
InChIKeyXFHCDUPPKDNJDY-UHFFFAOYSA-N
MW315.19 g/mol
LogP4.01
Rot. Bonds5

About 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (PubChem CID 71360990) has the molecular formula C12H8F7NO and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.

Molecular Properties

Compound Name1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
PubChem CID71360990
Molecular FormulaC12H8F7NO
Molecular Weight315.19 g/mol
Exact Mass315.05
IUPAC Name1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESO=C(C=CNc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)6-7-20-8-4-2-1-3-5-8/h1-7,20H
InChIKeyXFHCDUPPKDNJDY-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The IUPAC name of 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (CID 71360990) is 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.
What is the SMILES notation for 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The canonical SMILES for 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is O=C(C=CNc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The InChIKey is XFHCDUPPKDNJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)6-7-20-8-4-2-1-3-5-8/h1-7,20H.
What are the key properties of 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one has a molecular weight of 315.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is sourced from PubChem (CID 71360990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).