4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine

C23H17F6N3O2S — CID 91013933

IUPAC4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
SMILES[H]/N=C(/CC(=Nc1ncccc1C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O2S/c1-35(33,34)17-5-2-4-16(12-17)14-7-9-15(10-8-14)19(13-20(30)23(27,28)29)32-21-18(22(24,25)26)6-3-11-31-21/h2-12,30H,13H2,1H3/b30-20-,32-19?
InChIKeyJFTPNFKFUUYPEQ-TWDQXXLOSA-N
MW513.46 g/mol
LogP6.26
Rot. Bonds6

About 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine

4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine (PubChem CID 91013933) has the molecular formula C23H17F6N3O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
PubChem CID91013933
Molecular FormulaC23H17F6N3O2S
Molecular Weight513.46 g/mol
Exact Mass513.09
IUPAC Name4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine
SMILES[H]/N=C(/CC(=Nc1ncccc1C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F
InChIInChI=1S/C23H17F6N3O2S/c1-35(33,34)17-5-2-4-16(12-17)14-7-9-15(10-8-14)19(13-20(30)23(27,28)29)32-21-18(22(24,25)26)6-3-11-31-21/h2-12,30H,13H2,1H3/b30-20-,32-19?
InChIKeyJFTPNFKFUUYPEQ-TWDQXXLOSA-N
XLogP6.26
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.26
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

4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782
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
4,4,4-trifluoro-1-[2-(trifluoromethyl)phenyl]-1-N-[4-[3-(trifluoromethyl)phenyl]phenyl]butane-1,3-diimine
CID 91412040
5-(2-chloro-6-fluorophenyl)-5-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imino-3-imino-2-methylpentan-2-ol
CID 90845170
(Z)-1,1,1-trifluoro-4-[4-(3-methylsulfonylphenyl)phenyl]imino-4-[2-(trifluoromethyl)phenyl]but-2-en-2-amine
CID 59632878
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
[4-(3-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 166611510
4-[4-(3-methylsulfonylphenyl)-2-pyridinyl]-8-(trifluoromethyl)quinoline
CID 68877332
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-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 59632756
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-N-(2,2,2-trifluoroethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 87532685

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine (CID 91013933) is 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine is [H]/N=C(/CC(=Nc1ncccc1C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine?
The InChIKey is JFTPNFKFUUYPEQ-TWDQXXLOSA-N. The full InChI is InChI=1S/C23H17F6N3O2S/c1-35(33,34)17-5-2-4-16(12-17)14-7-9-15(10-8-14)19(13-20(30)23(27,28)29)32-21-18(22(24,25)26)6-3-11-31-21/h2-12,30H,13H2,1H3/b30-20-,32-19?.
What are the key properties of 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine?
4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine has a molecular weight of 513.46 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]-1-N-[3-(trifluoromethyl)-2-pyridinyl]butane-1,3-diimine is sourced from PubChem (CID 91013933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).