1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene

C56H70F4 — CID 161369893

IUPAC1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1F.C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C12H13F.C12H14.2C11H15F.C10H13F/c1-5-9-8-10(12(2,3)4)6-7-11(9)13;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h1,6-8H,2-4H3;1,6-9H,2-4H3;2*5-7H,1-4H3;4-7H,1-3H3
InChIKeyVQHZYGITDFJVLU-UHFFFAOYSA-N
MW819.17 g/mol
LogP16.06
Rot. Bonds

About 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene

1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene (PubChem CID 161369893) has the molecular formula C56H70F4 and a molecular weight of 819.17 g/mol. Its IUPAC name is 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene
PubChem CID161369893
Molecular FormulaC56H70F4
Molecular Weight819.17 g/mol
Exact Mass818.54
IUPAC Name1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1F.C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C12H13F.C12H14.2C11H15F.C10H13F/c1-5-9-8-10(12(2,3)4)6-7-11(9)13;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h1,6-8H,2-4H3;1,6-9H,2-4H3;2*5-7H,1-4H3;4-7H,1-3H3
InChIKeyVQHZYGITDFJVLU-UHFFFAOYSA-N
XLogP16.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.17
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene with MolForge

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Related Compounds

1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
CID 158890881
1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-(4-fluorophenoxy)benzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-3-methylbenzene;bis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-(3-methylphenoxy)benzene;4-(4-tert-butylphenoxy)-1-fluoro-2-methylbenzene;methane
CID 162149733
4-tert-butyl-1-ethynyl-2-fluorobenzene
CID 88870320
1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
CID 159260029
1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene
CID 158267653
1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 14513202
1-bromo-4-tert-butylbenzene;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-4-methoxybenzene;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene
CID 161187572
1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol
CID 157439000
1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene
CID 161456996
1-(4-fluoro-3-methylphenyl)-1-(3-fluorophenyl)ethanol
CID 62787951
1-(2,4-dimethylphenyl)-1-(4-fluorophenyl)ethanamine
CID 62802677
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene?
The IUPAC name of 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene (CID 161369893) is 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene is C#Cc1cc(C(C)(C)C)ccc1F.C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(F)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene?
The InChIKey is VQHZYGITDFJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F.C12H14.2C11H15F.C10H13F/c1-5-9-8-10(12(2,3)4)6-7-11(9)13;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-9(10(12)7-8)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8/h1,6-8H,2-4H3;1,6-9H,2-4H3;2*5-7H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene?
1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene has a molecular weight of 819.17 g/mol, XLogP of 16.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethynylbenzene;4-tert-butyl-2-ethynyl-1-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene is sourced from PubChem (CID 161369893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).