1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane

C42H41Cl3F6N2 — CID 165052588

IUPAC1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane
SMILESC.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.Cc1cc(C(C)(C)C)c2ccccc2c1.FC(F)(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C20H17ClF3N.C15H18.C6H2Cl2F3N.CH4/c1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;1-11-9-12-7-5-6-8-13(12)14(10-11)15(2,3)4;7-4-1-5(8)12-2-3(4)6(9,10)11;/h4-11H,1-3H3;5-10H,1-4H3;1-2H;1H4
InChIKeyPXCXQFSZOIKKKV-UHFFFAOYSA-N
MW794.15 g/mol
LogP15.36
Rot. Bonds1

About 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane

1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane (PubChem CID 165052588) has the molecular formula C42H41Cl3F6N2 and a molecular weight of 794.15 g/mol. Its IUPAC name is 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane.

Molecular Properties

Compound Name1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane
PubChem CID165052588
Molecular FormulaC42H41Cl3F6N2
Molecular Weight794.15 g/mol
Exact Mass792.22
IUPAC Name1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane
SMILESC.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.Cc1cc(C(C)(C)C)c2ccccc2c1.FC(F)(F)c1cnc(Cl)cc1Cl
InChIInChI=1S/C20H17ClF3N.C15H18.C6H2Cl2F3N.CH4/c1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;1-11-9-12-7-5-6-8-13(12)14(10-11)15(2,3)4;7-4-1-5(8)12-2-3(4)6(9,10)11;/h4-11H,1-3H3;5-10H,1-4H3;1-2H;1H4
InChIKeyPXCXQFSZOIKKKV-UHFFFAOYSA-N
XLogP15.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.15
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 118329957
1-Methyl-2-[10-(1-methylpyridin-1-ium-2-yl)anthracen-9-yl]pyridin-1-ium
CID 156017616
6-Chloro-3-naphthalen-2-yl-4-pyridin-4-yl-pyridazine
CID 22185203
2-[3,5-Bis(trifluoromethyl)phenyl]-5-pyren-1-ylpyridine
CID 11641693
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2,2'-(4,4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-2,2'-diyl)dipyridine
CID 101422913
2-[2-[2-Pyridin-2-yl-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]pyridine
CID 102287598
CID 139071425
CID 139071425
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-2'-(5-fluoropyridin-2-yl)-4-vinyl-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908892
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane?
The IUPAC name of 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane (CID 165052588) is 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane.
What is the SMILES notation for 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane?
The canonical SMILES for 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane is C.CC(C)(C)c1cc(-c2cc(Cl)c(C(F)(F)F)cn2)cc2ccccc12.Cc1cc(C(C)(C)C)c2ccccc2c1.FC(F)(F)c1cnc(Cl)cc1Cl.
What is the InChIKey of 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane?
The InChIKey is PXCXQFSZOIKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N.C15H18.C6H2Cl2F3N.CH4/c1-19(2,3)15-9-13(8-12-6-4-5-7-14(12)15)18-10-17(21)16(11-25-18)20(22,23)24;1-11-9-12-7-5-6-8-13(12)14(10-11)15(2,3)4;7-4-1-5(8)12-2-3(4)6(9,10)11;/h4-11H,1-3H3;5-10H,1-4H3;1-2H;1H4.
What are the key properties of 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane?
1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane has a molecular weight of 794.15 g/mol, XLogP of 15.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylnaphthalene;2-(4-tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2,4-dichloro-5-(trifluoromethyl)pyridine;methane is sourced from PubChem (CID 165052588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).