(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine

C23H21F3N2O2S2 — CID 59633082

IUPAC(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
SMILESCc1ccc(C)c(/N=C(\C=C(/N)C(F)(F)F)c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1
InChIInChI=1S/C23H21F3N2O2S2/c1-14-7-8-15(2)18(11-14)28-19(13-22(27)23(24,25)26)21-10-9-20(31-21)16-5-4-6-17(12-16)32(3,29)30/h4-13H,27H2,1-3H3/b22-13-,28-19+
InChIKeyZWKBIFNZJRYJOA-VLYFAUIYSA-N
MW478.56 g/mol
LogP5.96
Rot. Bonds5

About (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine

(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine (PubChem CID 59633082) has the molecular formula C23H21F3N2O2S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
PubChem CID59633082
Molecular FormulaC23H21F3N2O2S2
Molecular Weight478.56 g/mol
Exact Mass478.10
IUPAC Name(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
SMILESCc1ccc(C)c(/N=C(\C=C(/N)C(F)(F)F)c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1
InChIInChI=1S/C23H21F3N2O2S2/c1-14-7-8-15(2)18(11-14)28-19(13-22(27)23(24,25)26)21-10-9-20(31-21)16-5-4-6-17(12-16)32(3,29)30/h4-13H,27H2,1-3H3/b22-13-,28-19+
InChIKeyZWKBIFNZJRYJOA-VLYFAUIYSA-N
XLogP5.96
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-4-[5-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]-4-[2-(trifluoromethyl)phenyl]iminobut-2-en-2-amine
CID 59633200
(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)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
CID 59633163
[2-[[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enylidene]amino]phenyl] 2,2-dimethylpropanoate
CID 59632679
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
CID 173499512
3-[3-[5-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]phenyl]propanoic acid
CID 173499477
4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
CID 173499482
4-[5-(3-tert-butylsulfonylphenyl)thiophen-2-yl]-4-(2,5-dichlorophenyl)imino-1,1,1-trifluoro-N-methylbut-2-en-2-amine
CID 173499532

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?
The IUPAC name of (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine (CID 59633082) is (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine.
What is the SMILES notation for (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?
The canonical SMILES for (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine is Cc1ccc(C)c(/N=C(\C=C(/N)C(F)(F)F)c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1.
What is the InChIKey of (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?
The InChIKey is ZWKBIFNZJRYJOA-VLYFAUIYSA-N. The full InChI is InChI=1S/C23H21F3N2O2S2/c1-14-7-8-15(2)18(11-14)28-19(13-22(27)23(24,25)26)21-10-9-20(31-21)16-5-4-6-17(12-16)32(3,29)30/h4-13H,27H2,1-3H3/b22-13-,28-19+.
What are the key properties of (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine?
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine has a molecular weight of 478.56 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine is sourced from PubChem (CID 59633082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).