3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione

C14H11F6NO2 — CID 132916497

IUPAC3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCN(C)c1ccc(C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F6NO2/c1-21(2)9-5-3-8(4-6-9)7-10(11(22)13(15,16)17)12(23)14(18,19)20/h3-7H,1-2H3
InChIKeyYGHNHNJMVMMCHK-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.40
Rot. Bonds4

About 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione

3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione (PubChem CID 132916497) has the molecular formula C14H11F6NO2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
PubChem CID132916497
Molecular FormulaC14H11F6NO2
Molecular Weight339.24 g/mol
Exact Mass339.07
IUPAC Name3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
SMILESCN(C)c1ccc(C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F6NO2/c1-21(2)9-5-3-8(4-6-9)7-10(11(22)13(15,16)17)12(23)14(18,19)20/h3-7H,1-2H3
InChIKeyYGHNHNJMVMMCHK-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.40
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
2-[[4-(dimethylamino)phenyl]methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 8726729
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
(Z)-1-[4-(dimethylamino)phenyl]-2-fluoro-3-(4-methylphenyl)prop-2-en-1-one
CID 102204906
N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157344760
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione (CID 132916497) is 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione is CN(C)c1ccc(C=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
The InChIKey is YGHNHNJMVMMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2/c1-21(2)9-5-3-8(4-6-9)7-10(11(22)13(15,16)17)12(23)14(18,19)20/h3-7H,1-2H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione?
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione has a molecular weight of 339.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione is sourced from PubChem (CID 132916497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).