1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone

C12H12F6O2 — CID 167074354

IUPAC1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC(C)C1
InChIInChI=1S/C12H12F6O2/c1-6-3-4-9(8(5-6)7(2)19)10(20,11(13,14)15)12(16,17)18/h3-4,6,20H,5H2,1-2H3
InChIKeyCHJCVWSAEWBQPF-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.32
Rot. Bonds2

About 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone

1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 167074354) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone
PubChem CID167074354
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC(C)C1
InChIInChI=1S/C12H12F6O2/c1-6-3-4-9(8(5-6)7(2)19)10(20,11(13,14)15)12(16,17)18/h3-4,6,20H,5H2,1-2H3
InChIKeyCHJCVWSAEWBQPF-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone (CID 167074354) is 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC(C)C1.
What is the InChIKey of 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is CHJCVWSAEWBQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-6-3-4-9(8(5-6)7(2)19)10(20,11(13,14)15)12(16,17)18/h3-4,6,20H,5H2,1-2H3.
What are the key properties of 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone?
1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 302.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 167074354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).