4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene

C11H12F4 — CID 90930797

IUPAC4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCC(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4/c1-3-7(2)8-4-5-9(10(12)6-8)11(13,14)15/h4-7H,3H2,1-2H3
InChIKeySIMSETJPUMKIQZ-UHFFFAOYSA-N
MW220.21 g/mol
LogP4.36
Rot. Bonds2

About 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene

4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 90930797) has the molecular formula C11H12F4 and a molecular weight of 220.21 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID90930797
Molecular FormulaC11H12F4
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCC(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4/c1-3-7(2)8-4-5-9(10(12)6-8)11(13,14)15/h4-7H,3H2,1-2H3
InChIKeySIMSETJPUMKIQZ-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290340
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484
1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-phenylpropan-1-ol
CID 107287362
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
CID 107290731
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene (CID 90930797) is 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene is CCC(C)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is SIMSETJPUMKIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4/c1-3-7(2)8-4-5-9(10(12)6-8)11(13,14)15/h4-7H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene?
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 220.21 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 90930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).