1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene

C11H12F4 — CID 22975209

IUPAC1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F4/c1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7/h4-6H,1-3H3
InChIKeySKZCJNNJYOWNDB-UHFFFAOYSA-N
MW220.21 g/mol
LogP4.14
Rot. Bonds

About 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene

1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene (PubChem CID 22975209) has the molecular formula C11H12F4 and a molecular weight of 220.21 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
PubChem CID22975209
Molecular FormulaC11H12F4
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene
SMILESCC(C)(C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F4/c1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7/h4-6H,1-3H3
InChIKeySKZCJNNJYOWNDB-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene (CID 22975209) is 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene is CC(C)(C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene?
The InChIKey is SKZCJNNJYOWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4/c1-10(2,3)7-4-8(11(13,14)15)6-9(12)5-7/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene?
1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene has a molecular weight of 220.21 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 22975209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).