1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

C78H111ClF5N3O4 — CID 159330491

IUPAC1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C13H19FO.C13H21NO.C12H17FO.C11H13F3.C10H13Cl.C10H15NO.C9H13N/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyLEXIJCJTJUJLKQ-UHFFFAOYSA-N
MW1285.21 g/mol
LogP23.00
Rot. Bonds8

About 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene

1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 159330491) has the molecular formula C78H111ClF5N3O4 and a molecular weight of 1285.21 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID159330491
Molecular FormulaC78H111ClF5N3O4
Molecular Weight1285.21 g/mol
Exact Mass1283.82
IUPAC Name1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C13H19FO.C13H21NO.C12H17FO.C11H13F3.C10H13Cl.C10H15NO.C9H13N/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyLEXIJCJTJUJLKQ-UHFFFAOYSA-N
XLogP23.00
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.21
LogP ≤ 523.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
2-(5'-(Benzyloxy)-4,4'-di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908907
6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908908
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridin-2-yl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]pyridine
CID 57968013
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-[4-[2-[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridin-2-yl]oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]pyridine
CID 57968081
2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58077443
2-[4-[4-[(4-Ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383316
2-[4-[[4-[4-(4-But-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383319
2-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383331
2-[4-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383346
2-[4-[[4-[4-(4-Ethylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383361

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene (CID 159330491) is 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)COc1ccc(C(C)(C)C)cn1.CC(C)Oc1ccc(C(C)(C)C)cc1F.COCc1ccc(C(C)(C)C)cc1F.COc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is LEXIJCJTJUJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO.C13H21NO.C12H17FO.C11H13F3.C10H13Cl.C10H15NO.C9H13N/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5;1-10(2)9-15-12-7-6-11(8-14-12)13(3,4)5;1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-9H,1-5H3;6-8,10H,9H2,1-5H3;5-7H,8H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1285.21 g/mol, XLogP of 23.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-(2-methylpropoxy)pyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159330491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).