1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one

C18H13F4NO3 — CID 135496700

IUPAC1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C(O)=C(/C=N/c2ccccc2F)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13F4NO3/c1-26-12-8-6-11(7-9-12)16(24)13(17(25)18(20,21)22)10-23-15-5-3-2-4-14(15)19/h2-10,24H,1H3/b16-13?,23-10+
InChIKeyIQDFLCRVFYBPEC-SJXNDZCBSA-N
MW367.30 g/mol
LogP4.64
Rot. Bonds5

About 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one

1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 135496700) has the molecular formula C18H13F4NO3 and a molecular weight of 367.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID135496700
Molecular FormulaC18H13F4NO3
Molecular Weight367.30 g/mol
Exact Mass367.08
IUPAC Name1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C(O)=C(/C=N/c2ccccc2F)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H13F4NO3/c1-26-12-8-6-11(7-9-12)16(24)13(17(25)18(20,21)22)10-23-15-5-3-2-4-14(15)19/h2-10,24H,1H3/b16-13?,23-10+
InChIKeyIQDFLCRVFYBPEC-SJXNDZCBSA-N
XLogP4.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.64
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

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
methyl 2-[[(2Z)-4,4,4-trifluoro-2-[hydroxy-(4-methylphenyl)methylidene]-3-oxobutylidene]amino]benzoate
CID 135449885
1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]-4-thiophen-2-ylbut-3-en-2-one
CID 135538266
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
CID 14024797
anisole;2,2,2-trifluoroacetic acid
CID 66633105
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
(Z)-1,1,1-trifluoro-4-hydroxy-3-(phenyliminomethyl)-4-thiophen-2-ylbut-3-en-2-one
CID 135450480
(Z)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-ol
CID 177392533

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one (CID 135496700) is 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(C(O)=C(/C=N/c2ccccc2F)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is IQDFLCRVFYBPEC-SJXNDZCBSA-N. The full InChI is InChI=1S/C18H13F4NO3/c1-26-12-8-6-11(7-9-12)16(24)13(17(25)18(20,21)22)10-23-15-5-3-2-4-14(15)19/h2-10,24H,1H3/b16-13?,23-10+.
What are the key properties of 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one?
1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 367.30 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(2-fluorophenyl)iminomethyl]-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 135496700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).