(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one

C19H18F7NO2 — CID 101120423

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one
SMILESCN(C)c1ccc(/C=C2\CCCC(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C19H18F7NO2/c1-27(2)13-8-6-11(7-9-13)10-12-4-3-5-14(15(12)28)16(29)17(20,21)18(22,23)19(24,25)26/h6-10,14H,3-5H2,1-2H3/b12-10+
InChIKeyBFULUJPNRCUZKR-ZRDIBKRKSA-N
MW425.34 g/mol
LogP4.91
Rot. Bonds5

About (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one (PubChem CID 101120423) has the molecular formula C19H18F7NO2 and a molecular weight of 425.34 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one
PubChem CID101120423
Molecular FormulaC19H18F7NO2
Molecular Weight425.34 g/mol
Exact Mass425.12
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one
SMILESCN(C)c1ccc(/C=C2\CCCC(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C19H18F7NO2/c1-27(2)13-8-6-11(7-9-13)10-12-4-3-5-14(15(12)28)16(29)17(20,21)18(22,23)19(24,25)26/h6-10,14H,3-5H2,1-2H3/b12-10+
InChIKeyBFULUJPNRCUZKR-ZRDIBKRKSA-N
XLogP4.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one (CID 101120423) is (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one is CN(C)c1ccc(/C=C2\CCCC(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one?
The InChIKey is BFULUJPNRCUZKR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H18F7NO2/c1-27(2)13-8-6-11(7-9-13)10-12-4-3-5-14(15(12)28)16(29)17(20,21)18(22,23)19(24,25)26/h6-10,14H,3-5H2,1-2H3/b12-10+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one?
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one has a molecular weight of 425.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]methylidene]-6-(2,2,3,3,4,4,4-heptafluorobutanoyl)cyclohexan-1-one is sourced from PubChem (CID 101120423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).