2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)

C84H105BrCl4F13NO — CID 161003198

IUPAC2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)
SMILESC.Cc1c(Cl)cc(C(C)C)cc1Cl.Cc1c(F)cc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Br.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1OC(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H12F4.C11H13F3O.2C11H13F3.C10H13Br.C10H12Cl2.C10H13Cl.C9H12ClN.CH4/c1-6(2)8-4-9(11(13,14)15)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(6-9)15-11(12,13)14;2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8;/h4-6H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyTWDSQEVGECMLBD-UHFFFAOYSA-N
MW1613.46 g/mol
LogP32.45
Rot. Bonds9

About 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)

2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) (PubChem CID 161003198) has the molecular formula C84H105BrCl4F13NO and a molecular weight of 1613.46 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene).

Molecular Properties

Compound Name2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)
PubChem CID161003198
Molecular FormulaC84H105BrCl4F13NO
Molecular Weight1613.46 g/mol
Exact Mass1609.59
IUPAC Name2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)
SMILESC.Cc1c(Cl)cc(C(C)C)cc1Cl.Cc1c(F)cc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Br.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1OC(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H12F4.C11H13F3O.2C11H13F3.C10H13Br.C10H12Cl2.C10H13Cl.C9H12ClN.CH4/c1-6(2)8-4-9(11(13,14)15)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(6-9)15-11(12,13)14;2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8;/h4-6H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;1H4
InChIKeyTWDSQEVGECMLBD-UHFFFAOYSA-N
XLogP32.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.46
LogP ≤ 532.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)?
The IUPAC name of 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) (CID 161003198) is 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene).
What is the SMILES notation for 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)?
The canonical SMILES for 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) is C.Cc1c(Cl)cc(C(C)C)cc1Cl.Cc1c(F)cc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Br.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1OC(F)(F)F.Cc1ncc(C(C)C)cc1Cl.
What is the InChIKey of 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)?
The InChIKey is TWDSQEVGECMLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4.C11H13F3O.2C11H13F3.C10H13Br.C10H12Cl2.C10H13Cl.C9H12ClN.CH4/c1-6(2)8-4-9(11(13,14)15)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(6-9)15-11(12,13)14;2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10)7(3)11-5-8;/h4-6H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;1H4.
What are the key properties of 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene)?
2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) has a molecular weight of 1613.46 g/mol, XLogP of 32.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,3-dichloro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-5-propan-2-yl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propan-2-yl-2-(trifluoromethoxy)benzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene) is sourced from PubChem (CID 161003198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).