1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene

C25H39F — CID 176962807

IUPAC1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene
SMILESCC.CC(C)(C)c1ccc(F)cc1.CC(C)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H20.C10H13F.C2H6/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-9,11H,10H2,1-4H3;4-7H,1-3H3;1-2H3
InChIKeyOSNZOKBXWDCGQI-UHFFFAOYSA-N
MW358.59 g/mol
LogP8.06
Rot. Bonds3

About 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene

1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene (PubChem CID 176962807) has the molecular formula C25H39F and a molecular weight of 358.59 g/mol. Its IUPAC name is 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene
PubChem CID176962807
Molecular FormulaC25H39F
Molecular Weight358.59 g/mol
Exact Mass358.30
IUPAC Name1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene
SMILESCC.CC(C)(C)c1ccc(F)cc1.CC(C)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H20.C10H13F.C2H6/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-9,11H,10H2,1-4H3;4-7H,1-3H3;1-2H3
InChIKeyOSNZOKBXWDCGQI-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242
1-fluoro-4-[(2R)-3-methyl-2-phenylbutan-2-yl]benzene
CID 143112976
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
1-(4-fluorophenyl)-2-phenylpropan-2-ol
CID 53329553
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
1-fluoro-4-[2-[(4-fluorophenyl)methyl]-2-methyl-4-phenylbutyl]benzene
CID 46185525
4-bromo-2-(4-fluorophenyl)-1-phenylbut-3-yn-2-ol
CID 176915967
4-(4-fluorophenyl)-4-methyl-1-phenylpentan-3-amine
CID 64768756
2-(4-fluorophenyl)-4-phenylbutan-2-ol
CID 54919518
CID 71187563
CID 71187563
1-fluoro-4-[1-(4-fluorophenyl)-1-phenylethyl]benzene
CID 58537150

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene?
The IUPAC name of 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene (CID 176962807) is 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene.
What is the SMILES notation for 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene?
The canonical SMILES for 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene is CC.CC(C)(C)c1ccc(F)cc1.CC(C)C(C)(C)Cc1ccccc1.
What is the InChIKey of 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene?
The InChIKey is OSNZOKBXWDCGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C10H13F.C2H6/c1-11(2)13(3,4)10-12-8-6-5-7-9-12;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-9,11H,10H2,1-4H3;4-7H,1-3H3;1-2H3.
What are the key properties of 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene?
1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene has a molecular weight of 358.59 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluorobenzene;ethane;2,2,3-trimethylbutylbenzene is sourced from PubChem (CID 176962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).