(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium

C15H19FNOPd- — CID 177218668

IUPAC(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium
SMILESC/C=C(\N=C\CCC)C(=O)c1cccc(F)c1.[CH3-].[Pd]
InChIInChI=1S/C14H16FNO.CH3.Pd/c1-3-5-9-16-13(4-2)14(17)11-7-6-8-12(15)10-11;;/h4,6-10H,3,5H2,1-2H3;1H3;/q;-1;/b13-4-,16-9+;;
InChIKeyDUPKQENGFYOVAC-XHQZNZAVSA-N
MW354.74 g/mol
LogP4.23
Rot. Bonds5

About (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium

(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium (PubChem CID 177218668) has the molecular formula C15H19FNOPd- and a molecular weight of 354.74 g/mol. Its IUPAC name is (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium.

Molecular Properties

Compound Name(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium
PubChem CID177218668
Molecular FormulaC15H19FNOPd-
Molecular Weight354.74 g/mol
Exact Mass354.05
IUPAC Name(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium
SMILESC/C=C(\N=C\CCC)C(=O)c1cccc(F)c1.[CH3-].[Pd]
InChIInChI=1S/C14H16FNO.CH3.Pd/c1-3-5-9-16-13(4-2)14(17)11-7-6-8-12(15)10-11;;/h4,6-10H,3,5H2,1-2H3;1H3;/q;-1;/b13-4-,16-9+;;
InChIKeyDUPKQENGFYOVAC-XHQZNZAVSA-N
XLogP4.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethyl-1-(3-fluorophenyl)but-2-en-1-one
CID 103447329
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
1,3-difluorobenzene;hex-2-enoic acid
CID 159871894
(3-fluorophenyl)-(2-methylcyclopropyl)methanone
CID 65421676
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232
2-(3-fluorophenyl)hept-1-en-3-one
CID 58899459
3-amino-1-(3-fluorophenyl)hexan-1-one
CID 116607934
(E)-3-(3-fluorophenyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 143736300
(3-fluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 112694154
(Z)-3-(3-fluorophenyl)pent-2-enal
CID 115015109
3-fluorobenzoyl bromide
CID 20822510
3-fluoro-N-octadecylbenzamide
CID 91711883

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium?
The IUPAC name of (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium (CID 177218668) is (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium.
What is the SMILES notation for (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium?
The canonical SMILES for (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium is C/C=C(\N=C\CCC)C(=O)c1cccc(F)c1.[CH3-].[Pd].
What is the InChIKey of (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium?
The InChIKey is DUPKQENGFYOVAC-XHQZNZAVSA-N. The full InChI is InChI=1S/C14H16FNO.CH3.Pd/c1-3-5-9-16-13(4-2)14(17)11-7-6-8-12(15)10-11;;/h4,6-10H,3,5H2,1-2H3;1H3;/q;-1;/b13-4-,16-9+;;.
What are the key properties of (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium?
(Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium has a molecular weight of 354.74 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(butylideneamino)-1-(3-fluorophenyl)but-2-en-1-one;carbanide;palladium is sourced from PubChem (CID 177218668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).