1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene

C23H29F3 — CID 177188971

IUPAC1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C(C)(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H29F3/c1-20(2,3)18-12-8-16(9-13-18)17-10-14-19(15-11-17)22(7,21(4,5)6)23(24,25)26/h8-15H,1-7H3
InChIKeyJDPWSLIKZTYVSA-UHFFFAOYSA-N
MW362.48 g/mol
LogP7.52
Rot. Bonds2

About 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene

1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene (PubChem CID 177188971) has the molecular formula C23H29F3 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene
PubChem CID177188971
Molecular FormulaC23H29F3
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C(C)(C)C)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H29F3/c1-20(2,3)18-12-8-16(9-13-18)17-10-14-19(15-11-17)22(7,21(4,5)6)23(24,25)26/h8-15H,1-7H3
InChIKeyJDPWSLIKZTYVSA-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene?
The IUPAC name of 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene (CID 177188971) is 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene is CC(C)(C)c1ccc(-c2ccc(C(C)(C(C)(C)C)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene?
The InChIKey is JDPWSLIKZTYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3/c1-20(2,3)18-12-8-16(9-13-18)17-10-14-19(15-11-17)22(7,21(4,5)6)23(24,25)26/h8-15H,1-7H3.
What are the key properties of 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene?
1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene has a molecular weight of 362.48 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-(1,1,1-trifluoro-2,3,3-trimethylbutan-2-yl)phenyl]benzene is sourced from PubChem (CID 177188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).