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

C10H8F6O — CID 87865240

IUPAC1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H8F6O/c1-6(17)8(10(14,15)16)4-2-3-7(5-8)9(11,12)13/h2-4H,5H2,1H3
InChIKeyWEAWNNRUVDVTEQ-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.57
Rot. Bonds1

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

1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 87865240) has the molecular formula C10H8F6O and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID87865240
Molecular FormulaC10H8F6O
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H8F6O/c1-6(17)8(10(14,15)16)4-2-3-7(5-8)9(11,12)13/h2-4H,5H2,1H3
InChIKeyWEAWNNRUVDVTEQ-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone (CID 87865240) is 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1(C(F)(F)F)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is WEAWNNRUVDVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O/c1-6(17)8(10(14,15)16)4-2-3-7(5-8)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone?
1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 258.16 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 87865240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).