1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane

C121H178ClF4NO2 — CID 159254629

IUPAC1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
SMILESC.C.C.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N.3CH4/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;3*1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;;;/h4-7H,1-3H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;3*1H4
InChIKeyKVSRVFLHFALOTP-UHFFFAOYSA-N
MW1790.20 g/mol
LogP37.47
Rot. Bonds2

About 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane

1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane (PubChem CID 159254629) has the molecular formula C121H178ClF4NO2 and a molecular weight of 1790.20 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
PubChem CID159254629
Molecular FormulaC121H178ClF4NO2
Molecular Weight1790.20 g/mol
Exact Mass1788.35
IUPAC Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
SMILESC.C.C.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H13F3O.C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N.3CH4/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;3*1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;;;/h4-7H,1-3H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;3*1H4
InChIKeyKVSRVFLHFALOTP-UHFFFAOYSA-N
XLogP37.47
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001790.20
LogP ≤ 537.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane (CID 159254629) is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane is C.C.C.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccccc1CO.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The InChIKey is KVSRVFLHFALOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C11H16O.6C11H16.C10H13Cl.C10H13F.C10H15N.3CH4/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9-5-7-10(8-6-9)11(2,3)4;3*1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;;;/h4-7H,1-3H3;4-7,12H,8H2,1-3H3;6*5-8H,1-4H3;2*4-7H,1-3H3;5-7H,1-4H3;3*1H4.
What are the key properties of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane has a molecular weight of 1790.20 g/mol, XLogP of 37.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane is sourced from PubChem (CID 159254629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).