3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid

C11H7F3O4 — CID 123498927

IUPAC3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2c(c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C11H7F3O4/c12-11(13,14)7-3-6(1-2-9(15)16)4-8-10(7)18-5-17-8/h1-4H,5H2,(H,15,16)
InChIKeyMRGCZISQNLKDKE-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.53
Rot. Bonds2

About 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid

3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid (PubChem CID 123498927) has the molecular formula C11H7F3O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
PubChem CID123498927
Molecular FormulaC11H7F3O4
Molecular Weight260.17 g/mol
Exact Mass260.03
IUPAC Name3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2c(c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C11H7F3O4/c12-11(13,14)7-3-6(1-2-9(15)16)4-8-10(7)18-5-17-8/h1-4H,5H2,(H,15,16)
InChIKeyMRGCZISQNLKDKE-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
CID 118715436
3-(7-methyl-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 123758547
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
CID 137488005
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665

Frequently Asked Questions

What is the IUPAC name of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid (CID 123498927) is 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1cc2c(c(C(F)(F)F)c1)OCO2.
What is the InChIKey of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
The InChIKey is MRGCZISQNLKDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4/c12-11(13,14)7-3-6(1-2-9(15)16)4-8-10(7)18-5-17-8/h1-4H,5H2,(H,15,16).
What are the key properties of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid?
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid has a molecular weight of 260.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 123498927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).