1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole

C100H118BrCl5F3IN4O2 — CID 157147301

IUPAC1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole
SMILESCC(C)c1cc(Br)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(I)c(Cl)c1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1cccc(-n2cccc2)c1.CC(C)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1.CCc1ccc(C(C)C)cn1.Cc1cc(C)n(-c2cccc(C(C)C)c2)n1.Cc1ccc(Oc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C16H18O.C15H14Cl2O.C14H18N2.C13H19Br.C13H15N.C10H10ClF3.C10H15N.C9H9Cl2I/c1-12(2)14-5-4-6-16(11-14)17-15-9-7-13(3)8-10-15;1-10(2)11-4-3-5-14(6-11)18-15-8-12(16)7-13(17)9-15;1-10(2)13-6-5-7-14(9-13)16-12(4)8-11(3)15-16;1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-4-10-6-5-9(7-11-10)8(2)3;1-5(2)6-3-7(10)9(12)8(11)4-6/h4-12H,1-3H3;3-10H,1-2H3;5-10H,1-4H3;6-9H,1-5H3;3-11H,1-2H3;3-6H,1-2H3;5-8H,4H2,1-3H3;3-5H,1-2H3
InChIKeyAKVVUXONHKLUGV-UHFFFAOYSA-N
MW1849.14 g/mol
LogP34.87
Rot. Bonds15

About 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole

1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole (PubChem CID 157147301) has the molecular formula C100H118BrCl5F3IN4O2 and a molecular weight of 1849.14 g/mol. Its IUPAC name is 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole.

Molecular Properties

Compound Name1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole
PubChem CID157147301
Molecular FormulaC100H118BrCl5F3IN4O2
Molecular Weight1849.14 g/mol
Exact Mass1844.59
IUPAC Name1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole
SMILESCC(C)c1cc(Br)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(I)c(Cl)c1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1cccc(-n2cccc2)c1.CC(C)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1.CCc1ccc(C(C)C)cn1.Cc1cc(C)n(-c2cccc(C(C)C)c2)n1.Cc1ccc(Oc2cccc(C(C)C)c2)cc1
InChIInChI=1S/C16H18O.C15H14Cl2O.C14H18N2.C13H19Br.C13H15N.C10H10ClF3.C10H15N.C9H9Cl2I/c1-12(2)14-5-4-6-16(11-14)17-15-9-7-13(3)8-10-15;1-10(2)11-4-3-5-14(6-11)18-15-8-12(16)7-13(17)9-15;1-10(2)13-6-5-7-14(9-13)16-12(4)8-11(3)15-16;1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-4-10-6-5-9(7-11-10)8(2)3;1-5(2)6-3-7(10)9(12)8(11)4-6/h4-12H,1-3H3;3-10H,1-2H3;5-10H,1-4H3;6-9H,1-5H3;3-11H,1-2H3;3-6H,1-2H3;5-8H,4H2,1-3H3;3-5H,1-2H3
InChIKeyAKVVUXONHKLUGV-UHFFFAOYSA-N
XLogP34.87
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001849.14
LogP ≤ 534.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole?
The IUPAC name of 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole (CID 157147301) is 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole.
What is the SMILES notation for 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole?
The canonical SMILES for 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole is CC(C)c1cc(Br)cc(C(C)(C)C)c1.CC(C)c1cc(Cl)c(I)c(Cl)c1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1cccc(-n2cccc2)c1.CC(C)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1.CCc1ccc(C(C)C)cn1.Cc1cc(C)n(-c2cccc(C(C)C)c2)n1.Cc1ccc(Oc2cccc(C(C)C)c2)cc1.
What is the InChIKey of 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole?
The InChIKey is AKVVUXONHKLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.C15H14Cl2O.C14H18N2.C13H19Br.C13H15N.C10H10ClF3.C10H15N.C9H9Cl2I/c1-12(2)14-5-4-6-16(11-14)17-15-9-7-13(3)8-10-15;1-10(2)11-4-3-5-14(6-11)18-15-8-12(16)7-13(17)9-15;1-10(2)13-6-5-7-14(9-13)16-12(4)8-11(3)15-16;1-9(2)10-6-11(13(3,4)5)8-12(14)7-10;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-4-10-6-5-9(7-11-10)8(2)3;1-5(2)6-3-7(10)9(12)8(11)4-6/h4-12H,1-3H3;3-10H,1-2H3;5-10H,1-4H3;6-9H,1-5H3;3-11H,1-2H3;3-6H,1-2H3;5-8H,4H2,1-3H3;3-5H,1-2H3.
What are the key properties of 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole?
1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole has a molecular weight of 1849.14 g/mol, XLogP of 34.87, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butyl-5-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3-dichloro-2-iodo-5-propan-2-ylbenzene;1,3-dichloro-5-(3-propan-2-ylphenoxy)benzene;3,5-dimethyl-1-(3-propan-2-ylphenyl)pyrazole;2-ethyl-5-propan-2-ylpyridine;1-methyl-4-(3-propan-2-ylphenoxy)benzene;1-(3-propan-2-ylphenyl)pyrrole is sourced from PubChem (CID 157147301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).