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

C22H19F3N2O3S2 — CID 91103782

IUPAC4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1OC)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C22H19F3N2O3S2/c1-30-18-9-4-3-8-16(18)27-17(13-21(26)22(23,24)25)20-11-10-19(31-20)14-6-5-7-15(12-14)32(2,28)29/h3-12,26H,13H2,1-2H3/b26-21-,27-17+
InChIKeyQHNIENMKRXUFLF-FVJNFCPOSA-N
MW480.53 g/mol
LogP5.92
Rot. Bonds7

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

4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (PubChem CID 91103782) has the molecular formula C22H19F3N2O3S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
PubChem CID91103782
Molecular FormulaC22H19F3N2O3S2
Molecular Weight480.53 g/mol
Exact Mass480.08
IUPAC Name4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\c1ccccc1OC)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C22H19F3N2O3S2/c1-30-18-9-4-3-8-16(18)27-17(13-21(26)22(23,24)25)20-11-10-19(31-20)14-6-5-7-15(12-14)32(2,28)29/h3-12,26H,13H2,1-2H3/b26-21-,27-17+
InChIKeyQHNIENMKRXUFLF-FVJNFCPOSA-N
XLogP5.92
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
CID 91579895
N-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]cyclopentanamine
CID 91423576
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
1-N-(2-chlorophenyl)-1-[5-(3-ethylsulfonyl-5-propan-2-ylphenyl)thiophen-2-yl]-4,4,4-trifluorobutane-1,3-diimine
CID 90859879
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
N-[4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butyl]-N-methylhexan-1-amine
CID 90922193
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
CID 91013933
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
4-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-methylsulfonylbenzoic acid
CID 91512469
3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 90952968
(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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (CID 91103782) is 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is [H]/N=C(/C/C(=N\c1ccccc1OC)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
The InChIKey is QHNIENMKRXUFLF-FVJNFCPOSA-N. The full InChI is InChI=1S/C22H19F3N2O3S2/c1-30-18-9-4-3-8-16(18)27-17(13-21(26)22(23,24)25)20-11-10-19(31-20)14-6-5-7-15(12-14)32(2,28)29/h3-12,26H,13H2,1-2H3/b26-21-,27-17+.
What are the key properties of 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine has a molecular weight of 480.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is sourced from PubChem (CID 91103782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).