6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine

C31H33F3N2 — CID 164729416

IUPAC6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine
SMILESCc1cc(CC(C)(C)C(F)(F)F)ccc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)nnc1C
InChIInChI=1S/C31H33F3N2/c1-19-14-21(18-30(6,7)31(32,33)34)12-13-24(19)26-17-28(36-35-20(26)2)23-15-22-10-8-9-11-25(22)27(16-23)29(3,4)5/h8-17H,18H2,1-7H3
InChIKeyRSGHSDHEYOKBNE-UHFFFAOYSA-N
MW490.61 g/mol
LogP9.01
Rot. Bonds4

About 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine

6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine (PubChem CID 164729416) has the molecular formula C31H33F3N2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine.

Molecular Properties

Compound Name6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine
PubChem CID164729416
Molecular FormulaC31H33F3N2
Molecular Weight490.61 g/mol
Exact Mass490.26
IUPAC Name6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine
SMILESCc1cc(CC(C)(C)C(F)(F)F)ccc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)nnc1C
InChIInChI=1S/C31H33F3N2/c1-19-14-21(18-30(6,7)31(32,33)34)12-13-24(19)26-17-28(36-35-20(26)2)23-15-22-10-8-9-11-25(22)27(16-23)29(3,4)5/h8-17H,18H2,1-7H3
InChIKeyRSGHSDHEYOKBNE-UHFFFAOYSA-N
XLogP9.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-4-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660578
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
CID 168736821
6-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-3-(trideuteriomethyl)pyridazine
CID 166501434
7-(4-tert-butylnaphthalen-2-yl)-3-deuterio-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]furo[2,3-c]pyridine
CID 170660650
7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine
CID 164932068
1,2-dimethyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]benzene
CID 165172707
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-methylphenyl]-trimethylgermane
CID 171764411
2-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-7-(4-pentan-3-ylnaphthalen-2-yl)furo[2,3-c]pyridine
CID 170660657
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
4-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-5,5-dimethyl-[1]benzogermolo[3,2-d]pyrimidine
CID 172528345
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-fluorophenyl]-trimethylgermane
CID 171764447

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine?
The IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine (CID 164729416) is 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine.
What is the SMILES notation for 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine?
The canonical SMILES for 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine is Cc1cc(CC(C)(C)C(F)(F)F)ccc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)nnc1C.
What is the InChIKey of 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine?
The InChIKey is RSGHSDHEYOKBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2/c1-19-14-21(18-30(6,7)31(32,33)34)12-13-24(19)26-17-28(36-35-20(26)2)23-15-22-10-8-9-11-25(22)27(16-23)29(3,4)5/h8-17H,18H2,1-7H3.
What are the key properties of 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine?
6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine has a molecular weight of 490.61 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine is sourced from PubChem (CID 164729416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).