4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane

C52H70F3N — CID 159820508

IUPAC4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
SMILESC.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C)ccc1C
InChIInChI=1S/C12H18.C11H15F.C11H16.C9H9N.C8H8F2.CH4/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;/h6-8H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;4-6H,1-2H3;3-4H,1-2H3;1H4
InChIKeyNMECXFBFWWSTEV-UHFFFAOYSA-N
MW766.13 g/mol
LogP16.40
Rot. Bonds

About 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane

4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane (PubChem CID 159820508) has the molecular formula C52H70F3N and a molecular weight of 766.13 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
PubChem CID159820508
Molecular FormulaC52H70F3N
Molecular Weight766.13 g/mol
Exact Mass765.55
IUPAC Name4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
SMILESC.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C)ccc1C
InChIInChI=1S/C12H18.C11H15F.C11H16.C9H9N.C8H8F2.CH4/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;/h6-8H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;4-6H,1-2H3;3-4H,1-2H3;1H4
InChIKeyNMECXFBFWWSTEV-UHFFFAOYSA-N
XLogP16.40
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane?
The IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane (CID 159820508) is 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane.
What is the SMILES notation for 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane?
The canonical SMILES for 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane is C.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1C.Cc1ccc(C(C)(C)C)cc1F.[C-]#[N+]c1cc(C)ccc1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane?
The InChIKey is NMECXFBFWWSTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H15F.C11H16.C9H9N.C8H8F2.CH4/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;/h6-8H,1-5H3;5-7H,1-4H3;5-8H,1-4H3;4-6H,1-2H3;3-4H,1-2H3;1H4.
What are the key properties of 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane?
4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane has a molecular weight of 766.13 g/mol, XLogP of 16.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane is sourced from PubChem (CID 159820508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).