2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium

C31H35ClF6N3O9SUV+ — CID 161405153

IUPAC2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium
SMILESCCOC(=O)CC(=O)Nc1ccc(F)cc1F.CCOC(=O)CC(=O)[ClH+].Nc1ccc(F)cc1F.O=C(O)CC(=O)Nc1ccc(F)cc1F.S.[H][3H].[U].[V]
InChIInChI=1S/C11H11F2NO3.C9H7F2NO3.C6H5F2N.C5H8ClO3.H2S.U.V.H2/c1-2-17-11(16)6-10(15)14-9-4-3-7(12)5-8(9)13;10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15;7-4-1-2-6(9)5(8)3-4;1-2-9-5(8)3-4(6)7;;;;/h3-5H,2,6H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15);1-3H,9H2;6H,2-3H2,1H3;1H2;;;1H/q;;;+1;;;;/i;;;;;;;1+2
InChIKeyVUSWEUPPSCRTTF-BHLIMWMTSA-N
MW1066.12 g/mol
LogP4.89
Rot. Bonds10

About 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium

2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium (PubChem CID 161405153) has the molecular formula C31H35ClF6N3O9SUV+ and a molecular weight of 1066.12 g/mol. Its IUPAC name is 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium.

Molecular Properties

Compound Name2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium
PubChem CID161405153
Molecular FormulaC31H35ClF6N3O9SUV+
Molecular Weight1066.12 g/mol
Exact Mass1065.17
IUPAC Name2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium
SMILESCCOC(=O)CC(=O)Nc1ccc(F)cc1F.CCOC(=O)CC(=O)[ClH+].Nc1ccc(F)cc1F.O=C(O)CC(=O)Nc1ccc(F)cc1F.S.[H][3H].[U].[V]
InChIInChI=1S/C11H11F2NO3.C9H7F2NO3.C6H5F2N.C5H8ClO3.H2S.U.V.H2/c1-2-17-11(16)6-10(15)14-9-4-3-7(12)5-8(9)13;10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15;7-4-1-2-6(9)5(8)3-4;1-2-9-5(8)3-4(6)7;;;;/h3-5H,2,6H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15);1-3H,9H2;6H,2-3H2,1H3;1H2;;;1H/q;;;+1;;;;/i;;;;;;;1+2
InChIKeyVUSWEUPPSCRTTF-BHLIMWMTSA-N
XLogP4.89
TPSA191.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001066.12
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium with MolForge

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Related Compounds

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N-(2,4-difluorophenyl)hexanamide
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CID 110477415
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
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N'-(2,4-difluorophenyl)-N-propylpropanediamide
CID 108940750
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
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4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium?
The IUPAC name of 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium (CID 161405153) is 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium.
What is the SMILES notation for 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium?
The canonical SMILES for 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium is CCOC(=O)CC(=O)Nc1ccc(F)cc1F.CCOC(=O)CC(=O)[ClH+].Nc1ccc(F)cc1F.O=C(O)CC(=O)Nc1ccc(F)cc1F.S.[H][3H].[U].[V].
What is the InChIKey of 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium?
The InChIKey is VUSWEUPPSCRTTF-BHLIMWMTSA-N. The full InChI is InChI=1S/C11H11F2NO3.C9H7F2NO3.C6H5F2N.C5H8ClO3.H2S.U.V.H2/c1-2-17-11(16)6-10(15)14-9-4-3-7(12)5-8(9)13;10-5-1-2-7(6(11)3-5)12-8(13)4-9(14)15;7-4-1-2-6(9)5(8)3-4;1-2-9-5(8)3-4(6)7;;;;/h3-5H,2,6H2,1H3,(H,14,15);1-3H,4H2,(H,12,13)(H,14,15);1-3H,9H2;6H,2-3H2,1H3;1H2;;;1H/q;;;+1;;;;/i;;;;;;;1+2.
What are the key properties of 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium?
2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium has a molecular weight of 1066.12 g/mol, XLogP of 4.89, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoroaniline;3-(2,4-difluoroanilino)-3-oxopropanoic acid;(3-ethoxy-3-oxopropanoyl)chloranium;ethyl 3-(2,4-difluoroanilino)-3-oxopropanoate;sulfane;tritium monohydride;uranium;vanadium is sourced from PubChem (CID 161405153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).