4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine

C20H18F3N3O3S2 — CID 91453208

IUPAC4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(\C/C(=N/Cc1cc(C)on1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C20H18F3N3O3S2/c1-12-8-14(26-29-12)11-25-19(20(21,22)23)10-16(24)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-9,24H,10-11H2,1-2H3/b24-16+,25-19-
InChIKeySYNJCNKGBCMYHQ-SDYLALEWSA-N
MW469.51 g/mol
LogP5.08
Rot. Bonds7

About 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine

4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (PubChem CID 91453208) has the molecular formula C20H18F3N3O3S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
PubChem CID91453208
Molecular FormulaC20H18F3N3O3S2
Molecular Weight469.51 g/mol
Exact Mass469.07
IUPAC Name4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(\C/C(=N/Cc1cc(C)on1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C20H18F3N3O3S2/c1-12-8-14(26-29-12)11-25-19(20(21,22)23)10-16(24)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-9,24H,10-11H2,1-2H3/b24-16+,25-19-
InChIKeySYNJCNKGBCMYHQ-SDYLALEWSA-N
XLogP5.08
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole
CID 68656063
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
(Z)-1,1,1-trifluoro-4-[2-[furan-2-ylmethyl(methyl)amino]ethylimino]-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59632035
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (CID 91453208) is 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is [H]/N=C(\C/C(=N/Cc1cc(C)on1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The InChIKey is SYNJCNKGBCMYHQ-SDYLALEWSA-N. The full InChI is InChI=1S/C20H18F3N3O3S2/c1-12-8-14(26-29-12)11-25-19(20(21,22)23)10-16(24)18-7-6-17(30-18)13-4-3-5-15(9-13)31(2,27)28/h3-9,24H,10-11H2,1-2H3/b24-16+,25-19-.
What are the key properties of 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine has a molecular weight of 469.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is sourced from PubChem (CID 91453208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).