(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine

C24H18F6N2O2S — CID 59632878

IUPAC(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc(/N=C(\C=C(/N)C(F)(F)F)c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F6N2O2S/c1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-21(14-22(31)24(28,29)30)19-7-2-3-8-20(19)23(25,26)27/h2-14H,31H2,1H3/b22-14-,32-21+
InChIKeyNEAXQIAYMBBPOZ-DJUNRKQVSA-N
MW512.48 g/mol
LogP6.30
Rot. Bonds5

About (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine

(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine (PubChem CID 59632878) has the molecular formula C24H18F6N2O2S and a molecular weight of 512.48 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
PubChem CID59632878
Molecular FormulaC24H18F6N2O2S
Molecular Weight512.48 g/mol
Exact Mass512.10
IUPAC Name(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
SMILESCS(=O)(=O)c1cccc(-c2ccc(/N=C(\C=C(/N)C(F)(F)F)c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C24H18F6N2O2S/c1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-21(14-22(31)24(28,29)30)19-7-2-3-8-20(19)23(25,26)27/h2-14H,31H2,1H3/b22-14-,32-21+
InChIKeyNEAXQIAYMBBPOZ-DJUNRKQVSA-N
XLogP6.30
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)thiophen-2-yl]-4-(2-propan-2-yloxyphenyl)iminobut-2-en-2-amine
CID 59633163
(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
[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
[4-(3-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 166611510
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
2-(3-methylsulfonylphenyl)-5-[4-[2-methylsulfonyl-4-(2-sulfamoylphenyl)phenyl]-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 173253583
(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
2-[5-fluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251622
(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
2-amino-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879223
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 159776110
4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline-3-carboxamide
CID 68879526

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine (CID 59632878) is (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine is CS(=O)(=O)c1cccc(-c2ccc(/N=C(\C=C(/N)C(F)(F)F)c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine?
The InChIKey is NEAXQIAYMBBPOZ-DJUNRKQVSA-N. The full InChI is InChI=1S/C24H18F6N2O2S/c1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-21(14-22(31)24(28,29)30)19-7-2-3-8-20(19)23(25,26)27/h2-14H,31H2,1H3/b22-14-,32-21+.
What are the key properties of (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine?
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine has a molecular weight of 512.48 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine is sourced from PubChem (CID 59632878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).