1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene

C21H23F5 — CID 170290026

IUPAC1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene
SMILESCC(C)(C)c1c(CC(C)(C)c2cc(F)cc(F)c2)cccc1C(F)(F)F
InChIInChI=1S/C21H23F5/c1-19(2,3)18-13(7-6-8-17(18)21(24,25)26)12-20(4,5)14-9-15(22)11-16(23)10-14/h6-11H,12H2,1-5H3
InChIKeyYLYWAZFEEUMEOB-UHFFFAOYSA-N
MW370.41 g/mol
LogP6.80
Rot. Bonds3

About 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene

1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene (PubChem CID 170290026) has the molecular formula C21H23F5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene
PubChem CID170290026
Molecular FormulaC21H23F5
Molecular Weight370.41 g/mol
Exact Mass370.17
IUPAC Name1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene
SMILESCC(C)(C)c1c(CC(C)(C)c2cc(F)cc(F)c2)cccc1C(F)(F)F
InChIInChI=1S/C21H23F5/c1-19(2,3)18-13(7-6-8-17(18)21(24,25)26)12-20(4,5)14-9-15(22)11-16(23)10-14/h6-11H,12H2,1-5H3
InChIKeyYLYWAZFEEUMEOB-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene?
The IUPAC name of 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene (CID 170290026) is 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene?
The canonical SMILES for 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene is CC(C)(C)c1c(CC(C)(C)c2cc(F)cc(F)c2)cccc1C(F)(F)F.
What is the InChIKey of 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene?
The InChIKey is YLYWAZFEEUMEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5/c1-19(2,3)18-13(7-6-8-17(18)21(24,25)26)12-20(4,5)14-9-15(22)11-16(23)10-14/h6-11H,12H2,1-5H3.
What are the key properties of 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene?
1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene has a molecular weight of 370.41 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-tert-butyl-3-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]-3,5-difluorobenzene is sourced from PubChem (CID 170290026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).