(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

C16H11ClF3NO2S — CID 135459512

IUPAC(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(/O)c2cccs2)cc1Cl
InChIInChI=1S/C16H11ClF3NO2S/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11-,21-8+
InChIKeyPMHHUQWVXBZQEK-ONIPYLJZSA-N
MW373.78 g/mol
LogP5.51
Rot. Bonds4

About (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one

(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 135459512) has the molecular formula C16H11ClF3NO2S and a molecular weight of 373.78 g/mol. Its IUPAC name is (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID135459512
Molecular FormulaC16H11ClF3NO2S
Molecular Weight373.78 g/mol
Exact Mass373.02
IUPAC Name(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(/O)c2cccs2)cc1Cl
InChIInChI=1S/C16H11ClF3NO2S/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11-,21-8+
InChIKeyPMHHUQWVXBZQEK-ONIPYLJZSA-N
XLogP5.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.78
LogP ≤ 55.51
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

3-[(2,5-dimethylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135461630
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
1,1,1-trifluoro-4-hydroxy-4-thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135514812
(E)-3-[(4-bromophenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one
CID 135759931
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
(Z)-1,1,1-trifluoro-4-hydroxy-3-[(2-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135449876
3-[(4-chlorophenyl)iminomethyl]-1,1,1-trifluoro-4-(furan-2-yl)-4-hydroxybut-3-en-2-one
CID 135496697
3-(3,4-dimethylphenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896845
(Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]iminomethyl]but-3-en-2-one
CID 135529614
3-(4-fluoro-3-methylphenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896847
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
3-(3,4-difluorophenyl)imino-1-thiophen-2-ylpropan-1-one
CID 91896811

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one (CID 135459512) is (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is Cc1ccc(/N=C/C(C(=O)C(F)(F)F)=C(/O)c2cccs2)cc1Cl.
What is the InChIKey of (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is PMHHUQWVXBZQEK-ONIPYLJZSA-N. The full InChI is InChI=1S/C16H11ClF3NO2S/c1-9-4-5-10(7-12(9)17)21-8-11(15(23)16(18,19)20)14(22)13-3-2-6-24-13/h2-8,22H,1H3/b14-11-,21-8+.
What are the key properties of (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one?
(Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 373.78 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-chloro-4-methylphenyl)iminomethyl]-1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 135459512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).