ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one

C29H27F14NO5S2 — CID 159254876

IUPACethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one
SMILESCCOC(=O)CC(=O)C(F)(F)F.Cc1cc(F)c(CC(=O)/C=C(\O)C(F)(F)F)cc1SCC(F)(F)F.Cc1cc(F)c(N)cc1SCC(F)(F)F
InChIInChI=1S/C14H11F7O2S.C9H9F4NS.C6H7F3O3/c1-7-2-10(15)8(4-11(7)24-6-13(16,17)18)3-9(22)5-12(23)14(19,20)21;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13;1-2-12-5(11)3-4(10)6(7,8)9/h2,4-5,23H,3,6H2,1H3;2-3H,4,14H2,1H3;2-3H2,1H3/b12-5-;;
InChIKeyKVTNCUIKQZBWKO-KYWGTZADSA-N
MW799.64 g/mol
LogP9.35
Rot. Bonds10

About ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one

ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one (PubChem CID 159254876) has the molecular formula C29H27F14NO5S2 and a molecular weight of 799.64 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one
PubChem CID159254876
Molecular FormulaC29H27F14NO5S2
Molecular Weight799.64 g/mol
Exact Mass799.11
IUPAC Nameethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one
SMILESCCOC(=O)CC(=O)C(F)(F)F.Cc1cc(F)c(CC(=O)/C=C(\O)C(F)(F)F)cc1SCC(F)(F)F.Cc1cc(F)c(N)cc1SCC(F)(F)F
InChIInChI=1S/C14H11F7O2S.C9H9F4NS.C6H7F3O3/c1-7-2-10(15)8(4-11(7)24-6-13(16,17)18)3-9(22)5-12(23)14(19,20)21;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13;1-2-12-5(11)3-4(10)6(7,8)9/h2,4-5,23H,3,6H2,1H3;2-3H,4,14H2,1H3;2-3H2,1H3/b12-5-;;
InChIKeyKVTNCUIKQZBWKO-KYWGTZADSA-N
XLogP9.35
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.64
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one with MolForge

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Related Compounds

5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
2-(2-fluoro-4-methyl-5-methylsulfanylphenyl)acetic acid
CID 117305515
1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
CID 147047633
ethyl 2-[(5-amino-2,4-difluorophenyl)sulfamoyl]acetate
CID 61456632
ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
CID 91571495
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
5-[(5-amino-4-fluoro-2-methylphenyl)disulfanyl]-2-fluoro-4-methylaniline
CID 90220032
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
methyl 2-(4-amino-5-fluoro-2-methylphenyl)acetate
CID 131302688
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one (CID 159254876) is ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one is CCOC(=O)CC(=O)C(F)(F)F.Cc1cc(F)c(CC(=O)/C=C(\O)C(F)(F)F)cc1SCC(F)(F)F.Cc1cc(F)c(N)cc1SCC(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is KVTNCUIKQZBWKO-KYWGTZADSA-N. The full InChI is InChI=1S/C14H11F7O2S.C9H9F4NS.C6H7F3O3/c1-7-2-10(15)8(4-11(7)24-6-13(16,17)18)3-9(22)5-12(23)14(19,20)21;1-5-2-6(10)7(14)3-8(5)15-4-9(11,12)13;1-2-12-5(11)3-4(10)6(7,8)9/h2,4-5,23H,3,6H2,1H3;2-3H,4,14H2,1H3;2-3H2,1H3/b12-5-;;.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one?
ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 799.64 g/mol, XLogP of 9.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 159254876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).