1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone

C9H9F3O2 — CID 154553222

IUPAC1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C9H9F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2,4H,3,5H2,1H3
InChIKeyTYGLTNXBGFFKSG-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.72
Rot. Bonds2

About 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone

1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 154553222) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID154553222
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C9H9F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2,4H,3,5H2,1H3
InChIKeyTYGLTNXBGFFKSG-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Difluoromethoxy)cyclohex-2-en-1-one
CID 102531481
4-(Difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 118065989
(5Z)-4-methyl-1-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-2-one
CID 173587614
1-[4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one
CID 162552535
1-(4-Methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 14220097
1-(4-Butoxycyclohexa-1,3-dien-1-yl)ethanone
CID 118137096
(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one
CID 126607847
(3-Methoxy-4,6-dimethylidenecyclohex-2-en-1-ylidene)-methyloxidanium
CID 101255658
1-(3,4-dihydro-2H-pyran-5-yl)-3-methylbut-2-en-1-one
CID 103455488
1-(4-Ethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 131861168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone (CID 154553222) is 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is TYGLTNXBGFFKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2,4H,3,5H2,1H3.
What are the key properties of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone?
1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 206.16 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 154553222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).