4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene

C88H100ClF4N5O4 — CID 158080769

IUPAC4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccc(Oc2ccn3ccnc3c2)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1Oc1ccccc1.Cc1cc(C(C)(C)C)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C17H19N3O.C17H18N2O.C17H20O.C16H18O.C11H13F3.C10H12ClF/c1-12-9-13(17(2,3)4)5-6-15(12)21-14-7-8-20-16(10-14)18-11-19-20;1-17(2,3)13-4-6-14(7-5-13)20-15-8-10-19-11-9-18-16(19)12-15;1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-11H,1-4H3;4-12H,1-3H3;5-12H,1-4H3;4-12H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyFMXSGDSWIPHOAM-UHFFFAOYSA-N
MW1403.24 g/mol
LogP26.19
Rot. Bonds8

About 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene

4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 158080769) has the molecular formula C88H100ClF4N5O4 and a molecular weight of 1403.24 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene
PubChem CID158080769
Molecular FormulaC88H100ClF4N5O4
Molecular Weight1403.24 g/mol
Exact Mass1401.74
IUPAC Name4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccc(Oc2ccn3ccnc3c2)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1Oc1ccccc1.Cc1cc(C(C)(C)C)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C17H19N3O.C17H18N2O.C17H20O.C16H18O.C11H13F3.C10H12ClF/c1-12-9-13(17(2,3)4)5-6-15(12)21-14-7-8-20-16(10-14)18-11-19-20;1-17(2,3)13-4-6-14(7-5-13)20-15-8-10-19-11-9-18-16(19)12-15;1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-11H,1-4H3;4-12H,1-3H3;5-12H,1-4H3;4-12H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyFMXSGDSWIPHOAM-UHFFFAOYSA-N
XLogP26.19
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001403.24
LogP ≤ 526.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The IUPAC name of 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene (CID 158080769) is 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene is CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccc(Oc2ccn3ccnc3c2)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.Cc1cc(C(C)(C)C)ccc1Oc1ccccc1.Cc1cc(C(C)(C)C)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
The InChIKey is FMXSGDSWIPHOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C17H18N2O.C17H20O.C16H18O.C11H13F3.C10H12ClF/c1-12-9-13(17(2,3)4)5-6-15(12)21-14-7-8-20-16(10-14)18-11-19-20;1-17(2,3)13-4-6-14(7-5-13)20-15-8-10-19-11-9-18-16(19)12-15;1-13-12-14(17(2,3)4)10-11-16(13)18-15-8-6-5-7-9-15;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-10(2,3)7-4-5-9(12)8(11)6-7/h5-11H,1-4H3;4-12H,1-3H3;5-12H,1-4H3;4-12H,1-3H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene?
4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 1403.24 g/mol, XLogP of 26.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methyl-1-phenoxybenzene;7-(4-tert-butyl-2-methylphenoxy)-[1,2,4]triazolo[1,5-a]pyridine;1-tert-butyl-4-phenoxybenzene;7-(4-tert-butylphenoxy)imidazo[1,2-a]pyridine;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158080769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).