2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone

C9H9F3O2 — CID 162578315

IUPAC2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CCC(C(=O)C(F)(F)F)C=C1
InChIInChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2,4-6H,3H2,1H3
InChIKeyOYGLRCRDZNOYKO-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.22
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone

2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 162578315) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID162578315
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCOC1=CCC(C(=O)C(F)(F)F)C=C1
InChIInChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2,4-6H,3H2,1H3
InChIKeyOYGLRCRDZNOYKO-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 121321819
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CID 146557932
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CID 153699656
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CID 156030802
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone (CID 162578315) is 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone is COC1=CCC(C(=O)C(F)(F)F)C=C1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is OYGLRCRDZNOYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2,4-6H,3H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone?
2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 206.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 162578315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).