4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane

C175H243BrCl3F6N3O2 — CID 157497113

IUPAC4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane
SMILESC.C.C=Cc1ccc(C(C)(C)C)cc1.C=Cc1cccc(C(C)(C)C)c1.C=Cc1ccccc1C(C)(C)C.CC(C)(C)c1cc(Br)ccc1F.CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.COc1cc(C(C)(C)C)ccc1C.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H21NO.C13H16N2.C12H18O.3C12H16.3C11H15Cl.5C11H15F.C10H12BrF.2CH4/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;3*1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;;/h4-7H,8-11H2,1-3H3;4-10H,1-3H3;6-8H,1-5H3;3*5-9H,1H2,2-4H3;8*5-7H,1-4H3;4-6H,1-3H3;2*1H4
InChIKeyBXYSTZYMKFVLID-UHFFFAOYSA-N
MW2721.14 g/mol
LogP54.33
Rot. Bonds6

About 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane

4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane (PubChem CID 157497113) has the molecular formula C175H243BrCl3F6N3O2 and a molecular weight of 2721.14 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane
PubChem CID157497113
Molecular FormulaC175H243BrCl3F6N3O2
Molecular Weight2721.14 g/mol
Exact Mass2716.72
IUPAC Name4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane
SMILESC.C.C=Cc1ccc(C(C)(C)C)cc1.C=Cc1cccc(C(C)(C)C)c1.C=Cc1ccccc1C(C)(C)C.CC(C)(C)c1cc(Br)ccc1F.CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.COc1cc(C(C)(C)C)ccc1C.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H21NO.C13H16N2.C12H18O.3C12H16.3C11H15Cl.5C11H15F.C10H12BrF.2CH4/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;3*1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;;/h4-7H,8-11H2,1-3H3;4-10H,1-3H3;6-8H,1-5H3;3*5-9H,1H2,2-4H3;8*5-7H,1-4H3;4-6H,1-3H3;2*1H4
InChIKeyBXYSTZYMKFVLID-UHFFFAOYSA-N
XLogP54.33
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms190
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002721.14
LogP ≤ 554.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane?
The IUPAC name of 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane (CID 157497113) is 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane.
What is the SMILES notation for 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane?
The canonical SMILES for 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane is C.C.C=Cc1ccc(C(C)(C)C)cc1.C=Cc1cccc(C(C)(C)C)c1.C=Cc1ccccc1C(C)(C)C.CC(C)(C)c1cc(Br)ccc1F.CC(C)(C)c1ccc(-n2cccn2)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.COc1cc(C(C)(C)C)ccc1C.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane?
The InChIKey is BXYSTZYMKFVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C13H16N2.C12H18O.3C12H16.3C11H15Cl.5C11H15F.C10H12BrF.2CH4/c1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14-15;1-9-6-7-10(12(2,3)4)8-11(9)13-5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-5-6-9(12)7-10(8)11(2,3)4;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(7-10(8)12)11(2,3)4;3*1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;;/h4-7H,8-11H2,1-3H3;4-10H,1-3H3;6-8H,1-5H3;3*5-9H,1H2,2-4H3;8*5-7H,1-4H3;4-6H,1-3H3;2*1H4.
What are the key properties of 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane?
4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane has a molecular weight of 2721.14 g/mol, XLogP of 54.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-1-fluorobenzene;2-tert-butyl-4-chloro-1-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);1-tert-butyl-2-ethenylbenzene;1-tert-butyl-3-ethenylbenzene;1-tert-butyl-4-ethenylbenzene;tris(1-tert-butyl-2-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-2-methoxy-1-methylbenzene;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrazole;methane is sourced from PubChem (CID 157497113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).