tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene

C51H64F9N — CID 165029074

IUPACtert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.Cc1c(F)c(F)c(C(C)(C)C)c(F)c1F.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H12F4.C11H16.C10H9F5.C10H14.C9H13N/c1-5-7(12)9(14)6(11(2,3)4)10(15)8(5)13;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8/h1-4H3;5-8H,1-4H3;1-3H3;4-8H,1-3H3;4-7H,1-3H3
InChIKeyMIXOPFUBQSTDTD-UHFFFAOYSA-N
MW862.06 g/mol
LogP16.18
Rot. Bonds

About tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene

tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene (PubChem CID 165029074) has the molecular formula C51H64F9N and a molecular weight of 862.06 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene
PubChem CID165029074
Molecular FormulaC51H64F9N
Molecular Weight862.06 g/mol
Exact Mass861.49
IUPAC Nametert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.Cc1c(F)c(F)c(C(C)(C)C)c(F)c1F.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H12F4.C11H16.C10H9F5.C10H14.C9H13N/c1-5-7(12)9(14)6(11(2,3)4)10(15)8(5)13;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8/h1-4H3;5-8H,1-4H3;1-3H3;4-8H,1-3H3;4-7H,1-3H3
InChIKeyMIXOPFUBQSTDTD-UHFFFAOYSA-N
XLogP16.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.06
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The IUPAC name of tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene (CID 165029074) is tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene is CC(C)(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.Cc1c(F)c(F)c(C(C)(C)C)c(F)c1F.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The InChIKey is MIXOPFUBQSTDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4.C11H16.C10H9F5.C10H14.C9H13N/c1-5-7(12)9(14)6(11(2,3)4)10(15)8(5)13;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)4-5(11)7(13)9(15)8(14)6(4)12;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8/h1-4H3;5-8H,1-4H3;1-3H3;4-8H,1-3H3;4-7H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene?
tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene has a molecular weight of 862.06 g/mol, XLogP of 16.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene is sourced from PubChem (CID 165029074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).