4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane

C110H158F3N11O6 — CID 158553567

About 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane

4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane (PubChem CID 158553567) has the molecular formula C110H158F3N11O6 and a molecular weight of 1787.54 g/mol. Its IUPAC name is 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane.

Molecular Properties

• Compound Name: 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane
• PubChem CID: 158553567
• Molecular Formula: C110H158F3N11O6
• Molecular Weight: 1787.54 g/mol
• Exact Mass: 1786.23
• IUPAC Name: 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane
• SMILES: C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cn[nH]c(=O)c2c1.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2oncc2c1.[C-]#[N+]c1ccc(C(C)(C)C)cc1F
• InChI: InChI=1S/C12H14N2O.2C12H14N2.C11H12FN.C11H14N2O.C11H13NO.C11H15NO.C11H14O2.C10H12F2.9CH4/c1-12(2,3)9-5-4-8-7-13-14-11(15)10(8)6-9;1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-8(11)9(12)6-7;;;;;;;;;/h4-7H,1-3H3,(H,14,15);2*4-8H,1-3H3;5-7H,1-3H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-6H,7H2,1-3H3;4-6H,1-3H3;9*1H4
• InChIKey: HPZXYFRSAKBSOT-UHFFFAOYSA-N
• XLogP: 31.36
• TPSA: 241.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.54
LogP ≤ 5	31.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?

The IUPAC name of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane (CID 158553567) is 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane.

What is the SMILES notation for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?

The canonical SMILES for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cn[nH]c(=O)c2c1.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2oncc2c1.[C-]#[N+]c1ccc(C(C)(C)C)cc1F.

What is the InChIKey of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?

The InChIKey is HPZXYFRSAKBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.2C12H14N2.C11H12FN.C11H14N2O.C11H13NO.C11H15NO.C11H14O2.C10H12F2.9CH4/c1-12(2,3)9-5-4-8-7-13-14-11(15)10(8)6-9;1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-8(11)9(12)6-7;;;;;;;;;/h4-7H,1-3H3,(H,14,15);2*4-8H,1-3H3;5-7H,1-3H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-6H,7H2,1-3H3;4-6H,1-3H3;9*1H4.

What are the key properties of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?

4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane has a molecular weight of 1787.54 g/mol, XLogP of 31.36, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-2-fluoro-1-isocyanobenzene;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane is sourced from PubChem (CID 158553567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).