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

C10H11F3O2 — CID 162552535

IUPAC1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H11F3O2/c1-2-9(14)7-3-5-8(6-4-7)15-10(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyFLBWVQXRWKHBLF-UHFFFAOYSA-N
MW220.19 g/mol
LogP3.11
Rot. Bonds3

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

1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one (PubChem CID 162552535) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one
PubChem CID162552535
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H11F3O2/c1-2-9(14)7-3-5-8(6-4-7)15-10(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyFLBWVQXRWKHBLF-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one?
The IUPAC name of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one (CID 162552535) is 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one is CCC(=O)C1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one?
The InChIKey is FLBWVQXRWKHBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-2-9(14)7-3-5-8(6-4-7)15-10(11,12)13/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one?
1-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-one has a molecular weight of 220.19 g/mol, XLogP of 3.11, 3 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]propan-1-one is sourced from PubChem (CID 162552535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).