1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile

C40H46FNO — CID 158890881

IUPAC1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
SMILESC#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(Oc2ccc(C#N)cc2)c1.Cc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C17H17NO.C12H14.C11H15F/c1-17(2,3)14-5-4-6-16(11-14)19-15-9-7-13(12-18)8-10-15;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4/h4-11H,1-3H3;1,6-9H,2-4H3;5-7H,1-4H3
InChIKeyJEFJAQZJMJZDKG-UHFFFAOYSA-N
MW575.81 g/mol
LogP11.05
Rot. Bonds2

About 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile

1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile (PubChem CID 158890881) has the molecular formula C40H46FNO and a molecular weight of 575.81 g/mol. Its IUPAC name is 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
PubChem CID158890881
Molecular FormulaC40H46FNO
Molecular Weight575.81 g/mol
Exact Mass575.36
IUPAC Name1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
SMILESC#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(Oc2ccc(C#N)cc2)c1.Cc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C17H17NO.C12H14.C11H15F/c1-17(2,3)14-5-4-6-16(11-14)19-15-9-7-13(12-18)8-10-15;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4/h4-11H,1-3H3;1,6-9H,2-4H3;5-7H,1-4H3
InChIKeyJEFJAQZJMJZDKG-UHFFFAOYSA-N
XLogP11.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.81
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
4-(3-fluoro-4-methylphenoxy)benzonitrile
CID 107169205
3-[4-[2-[4-(4-tert-butylphenoxy)-2-methylphenyl]propan-2-yl]phenoxy]benzonitrile
CID 134379031
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
4-(3-iodophenoxy)benzonitrile
CID 43137980
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
4-(4-ethynylphenoxy)-1,2-difluorobenzene
CID 138985519
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
CID 159355168
tert-butylbenzene;3-tert-butylbenzonitrile;1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluoropyridine;1-tert-butyl-3-methylbenzene;1,4-difluoro-2-[(2-methylpropan-2-yl)oxy]benzene;(2-methylpropan-2-yl)oxybenzene
CID 162251809

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile?
The IUPAC name of 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile (CID 158890881) is 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile.
What is the SMILES notation for 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile?
The canonical SMILES for 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile is C#Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1cccc(Oc2ccc(C#N)cc2)c1.Cc1ccc(F)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile?
The InChIKey is JEFJAQZJMJZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.C12H14.C11H15F/c1-17(2,3)14-5-4-6-16(11-14)19-15-9-7-13(12-18)8-10-15;1-5-10-7-6-8-11(9-10)12(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4/h4-11H,1-3H3;1,6-9H,2-4H3;5-7H,1-4H3.
What are the key properties of 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile?
1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile has a molecular weight of 575.81 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile is sourced from PubChem (CID 158890881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).