1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone

C10H8F6O2 — CID 97049525

IUPAC1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@]1(O)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C10H8F6O2/c1-5(17)8(18)3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-3,18H,4H2,1H3/t8-/m0/s1
InChIKeyOHRMLBNJEZYXLZ-QMMMGPOBSA-N
MW274.16 g/mol
LogP2.69
Rot. Bonds1

About 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone

1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 97049525) has the molecular formula C10H8F6O2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID97049525
Molecular FormulaC10H8F6O2
Molecular Weight274.16 g/mol
Exact Mass274.04
IUPAC Name1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@]1(O)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C10H8F6O2/c1-5(17)8(18)3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-3,18H,4H2,1H3/t8-/m0/s1
InChIKeyOHRMLBNJEZYXLZ-QMMMGPOBSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone (CID 97049525) is 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)[C@]1(O)C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is OHRMLBNJEZYXLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8F6O2/c1-5(17)8(18)3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-3,18H,4H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 274.16 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-hydroxy-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 97049525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).