2-butan-2-yl-1,3-bis(trifluoromethyl)benzene

C12H12F6 — CID 20823616

IUPAC2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
SMILESCCC(C)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H12F6/c1-3-7(2)10-8(11(13,14)15)5-4-6-9(10)12(16,17)18/h4-7H,3H2,1-2H3
InChIKeyZQLVYNQAYBILEB-UHFFFAOYSA-N
MW270.22 g/mol
LogP5.24
Rot. Bonds2

About 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene

2-butan-2-yl-1,3-bis(trifluoromethyl)benzene (PubChem CID 20823616) has the molecular formula C12H12F6 and a molecular weight of 270.22 g/mol. Its IUPAC name is 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
PubChem CID20823616
Molecular FormulaC12H12F6
Molecular Weight270.22 g/mol
Exact Mass270.08
IUPAC Name2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
SMILESCCC(C)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C12H12F6/c1-3-7(2)10-8(11(13,14)15)5-4-6-9(10)12(16,17)18/h4-7H,3H2,1-2H3
InChIKeyZQLVYNQAYBILEB-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
2-[2-bromo-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117452946
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
CID 117332264
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
1-[2,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 139965920
3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
CID 117370072
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene?
The IUPAC name of 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene (CID 20823616) is 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene is CCC(C)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene?
The InChIKey is ZQLVYNQAYBILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6/c1-3-7(2)10-8(11(13,14)15)5-4-6-9(10)12(16,17)18/h4-7H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene?
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene has a molecular weight of 270.22 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20823616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).