1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene

C22H28F2 — CID 58671895

IUPAC1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
SMILESCC(C)(C)c1ccc(C(F)C(F)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28F2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20H,1-6H3
InChIKeyPHEJMZQGEKUUGE-UHFFFAOYSA-N
MW330.46 g/mol
LogP7.00
Rot. Bonds3

About 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene

1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene (PubChem CID 58671895) has the molecular formula C22H28F2 and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
PubChem CID58671895
Molecular FormulaC22H28F2
Molecular Weight330.46 g/mol
Exact Mass330.22
IUPAC Name1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene
SMILESCC(C)(C)c1ccc(C(F)C(F)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28F2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20H,1-6H3
InChIKeyPHEJMZQGEKUUGE-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171246982
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
1-(4-tert-butylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309519
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol
CID 80605126
1-tert-butyl-4-(dimethoxymethyl)benzene
CID 11085047
1-(4-tert-butylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116945713
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene (CID 58671895) is 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene is CC(C)(C)c1ccc(C(F)C(F)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene?
The InChIKey is PHEJMZQGEKUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19-20H,1-6H3.
What are the key properties of 1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene?
1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene has a molecular weight of 330.46 g/mol, XLogP of 7.00, 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-[2-(4-tert-butylphenyl)-1,2-difluoroethyl]benzene is sourced from PubChem (CID 58671895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).