5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene

C13H17F3 — CID 116964832

IUPAC5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(F)(F)F
InChIInChI=1S/C13H17F3/c1-8-6-10(12(3,4)5)7-9(2)11(8)13(14,15)16/h6-7H,1-5H3
InChIKeyLBTVGUGUNDCWBD-UHFFFAOYSA-N
MW230.27 g/mol
LogP4.62
Rot. Bonds

About 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene

5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene (PubChem CID 116964832) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
PubChem CID116964832
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(F)(F)F
InChIInChI=1S/C13H17F3/c1-8-6-10(12(3,4)5)7-9(2)11(8)13(14,15)16/h6-7H,1-5H3
InChIKeyLBTVGUGUNDCWBD-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
4-tert-Butyltoluene
CID 7390
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,1,6-Trimethyl-1,2-dihydronaphthalene
CID 121677
1,2-Dimethyl-4-ethylbenzene
CID 13629
alpha-Ionene
CID 68057
Durene
CID 7269
1,4-Di-tert-butylbenzene
CID 13895
4-tert-Butylstyrene
CID 15627
Triethylbenzene
CID 39149

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene?
The IUPAC name of 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene (CID 116964832) is 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene is Cc1cc(C(C)(C)C)cc(C)c1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene?
The InChIKey is LBTVGUGUNDCWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3/c1-8-6-10(12(3,4)5)7-9(2)11(8)13(14,15)16/h6-7H,1-5H3.
What are the key properties of 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene?
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene has a molecular weight of 230.27 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 116964832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).