[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate

C10H11F3O2 — CID 172741267

IUPAC[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)OC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C10H11F3O2/c1-2-8(14)15-9(10(11,12)13)6-4-3-5-7-9/h3-6H,2,7H2,1H3
InChIKeyIZIHTAJXSAUUBB-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.76
Rot. Bonds2

About [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate

[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate (PubChem CID 172741267) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate
PubChem CID172741267
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)OC1(C(F)(F)F)C=CC=CC1
InChIInChI=1S/C10H11F3O2/c1-2-8(14)15-9(10(11,12)13)6-4-3-5-7-9/h3-6H,2,7H2,1H3
InChIKeyIZIHTAJXSAUUBB-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate?
The IUPAC name of [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate (CID 172741267) is [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate.
What is the SMILES notation for [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate?
The canonical SMILES for [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate is CCC(=O)OC1(C(F)(F)F)C=CC=CC1.
What is the InChIKey of [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate?
The InChIKey is IZIHTAJXSAUUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-2-8(14)15-9(10(11,12)13)6-4-3-5-7-9/h3-6H,2,7H2,1H3.
What are the key properties of [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate?
[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate has a molecular weight of 220.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] propanoate is sourced from PubChem (CID 172741267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).