1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine — IUPAC name, SMILES, InChIKey & properties

Name: 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine

1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine (PubChem CID 157387768) has the molecular formula C134H187Br3F13N5O and a molecular weight of 2370.69 g/mol. Its IUPAC name is 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine.

Molecular Properties

Compound Name	1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine
PubChem CID	157387768
Molecular Formula	C134H187Br3F13N5O
Molecular Weight	2370.69 g/mol
Exact Mass	2366.21
IUPAC Name	1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine
SMILES	CC(C)(C)c1ccc(N2CC(C(F)(F)F)C2)cc1F.CC(C)(C)c1ccc(N2CCCC(F)(F)C2)cc1.CC(C)(C)c1cccc(Br)c1.Cc1c(OC(F)(F)F)ccc(C(C)(C)C)c1C.Cc1cc(Br)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1Br.Cc1cc(N2CC(F)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(C)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(F)(F)C2)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C)c1
InChI	InChI=1S/C18H29N.2C15H21F2N.C14H17F4N.C14H19F2N.C13H17F3O.C12H17Br.C12H18.C11H15Br.C10H13Br/c1-14-13-15(7-8-16(14)17(2,3)4)19-11-9-18(5,6)10-12-19;1-14(2,3)12-5-7-13(8-6-12)18-10-4-9-15(16,17)11-18;1-11-9-12(5-6-13(11)14(2,3)4)18-8-7-15(16,17)10-18;1-13(2,3)11-5-4-10(6-12(11)15)19-7-9(8-19)14(16,17)18;1-10-7-11(17-8-14(15,16)9-17)5-6-12(10)13(2,3)4;1-8-9(2)11(17-13(14,15)16)7-6-10(8)12(3,4)5;1-8-6-10(13)7-9(2)11(8)12(3,4)5;1-9-6-7-11(10(2)8-9)12(3,4)5;1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(11)7-8/h7-8,13H,9-12H2,1-6H3;5-8H,4,9-11H2,1-3H3;5-6,9H,7-8,10H2,1-4H3;4-6,9H,7-8H2,1-3H3;5-7H,8-9H2,1-4H3;6-7H,1-5H3;6-7H,1-5H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3
InChIKey	BLQAJEFRBJZHID-UHFFFAOYSA-N
XLogP	41.41
TPSA	25.43 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	156
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2370.69
LogP ≤ 5	41.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Analyze 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine?

The IUPAC name of 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine (CID 157387768) is 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine.

What is the SMILES notation for 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine?

The canonical SMILES for 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine is CC(C)(C)c1ccc(N2CC(C(F)(F)F)C2)cc1F.CC(C)(C)c1ccc(N2CCCC(F)(F)C2)cc1.CC(C)(C)c1cccc(Br)c1.Cc1c(OC(F)(F)F)ccc(C(C)(C)C)c1C.Cc1cc(Br)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1Br.Cc1cc(N2CC(F)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(C)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(F)(F)C2)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C)c1.

What is the InChIKey of 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine?

The InChIKey is BLQAJEFRBJZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.2C15H21F2N.C14H17F4N.C14H19F2N.C13H17F3O.C12H17Br.C12H18.C11H15Br.C10H13Br/c1-14-13-15(7-8-16(14)17(2,3)4)19-11-9-18(5,6)10-12-19;1-14(2,3)12-5-7-13(8-6-12)18-10-4-9-15(16,17)11-18;1-11-9-12(5-6-13(11)14(2,3)4)18-8-7-15(16,17)10-18;1-13(2,3)11-5-4-10(6-12(11)15)19-7-9(8-19)14(16,17)18;1-10-7-11(17-8-14(15,16)9-17)5-6-12(10)13(2,3)4;1-8-9(2)11(17-13(14,15)16)7-6-10(8)12(3,4)5;1-8-6-10(13)7-9(2)11(8)12(3,4)5;1-9-6-7-11(10(2)8-9)12(3,4)5;1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(11)7-8/h7-8,13H,9-12H2,1-6H3;5-8H,4,9-11H2,1-3H3;5-6,9H,7-8,10H2,1-4H3;4-6,9H,7-8H2,1-3H3;5-7H,8-9H2,1-4H3;6-7H,1-5H3;6-7H,1-5H3;6-8H,1-5H3;5-7H,1-4H3;4-7H,1-3H3.

What are the key properties of 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine?

Where does this data come from?

All data for 1-bromo-3-tert-butylbenzene;5-bromo-2-tert-butyl-1,3-dimethylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2,3-dimethyl-4-(trifluoromethoxy)benzene;1-(4-tert-butyl-3-fluorophenyl)-3-(trifluoromethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoroazetidine;1-(4-tert-butyl-3-methylphenyl)-3,3-difluoropyrrolidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butylphenyl)-3,3-difluoropiperidine is sourced from PubChem (CID 157387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).