1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one

C16H9F6NO2S — CID 135514812

IUPAC1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESO=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(O)c1cccs1)C(F)(F)F
InChIInChI=1S/C16H9F6NO2S/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11?,23-8+
InChIKeyOZSMMBMAKSDOEP-PIDJQUGRSA-N
MW393.31 g/mol
LogP5.57
Rot. Bonds4

About 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (PubChem CID 135514812) has the molecular formula C16H9F6NO2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
PubChem CID135514812
Molecular FormulaC16H9F6NO2S
Molecular Weight393.31 g/mol
Exact Mass393.03
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
SMILESO=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(O)c1cccs1)C(F)(F)F
InChIInChI=1S/C16H9F6NO2S/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11?,23-8+
InChIKeyOZSMMBMAKSDOEP-PIDJQUGRSA-N
XLogP5.57
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
(E)-3-[(4-bromophenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135759931
(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135459512
3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135461630
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135492645
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135449876
1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxy-3-[(3-methylphenyl)iminomethyl]but-3-en-2-one
CID 135481196
N-hydroxy-N'-[3-(trifluoromethyl)phenyl]methanimidamide
CID 20763507
(E)-2-[[3,5-bis(trifluoromethyl)phenyl]iminomethyl]-3-hydroxy-N-phenylbut-2-enamide
CID 135522887
N'-[3-(trifluoromethyl)benzoyl]thiophene-2-carbohydrazide
CID 7979324

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one (CID 135514812) is 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is O=C(C(/C=N/c1cccc(C(F)(F)F)c1)=C(O)c1cccs1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
The InChIKey is OZSMMBMAKSDOEP-PIDJQUGRSA-N. The full InChI is InChI=1S/C16H9F6NO2S/c17-15(18,19)9-3-1-4-10(7-9)23-8-11(14(25)16(20,21)22)13(24)12-5-2-6-26-12/h1-8,24H/b13-11?,23-8+.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one has a molecular weight of 393.31 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one is sourced from PubChem (CID 135514812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).