(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid

C10H10F2O3S — CID 82006090

IUPAC(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1COCC(F)F
InChIInChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-7(3-4-16-8)1-2-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b2-1+
InChIKeyMORKMLKKWOCSMT-OWOJBTEDSA-N
MW248.25 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 82006090) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID82006090
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1COCC(F)F
InChIInChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-7(3-4-16-8)1-2-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b2-1+
InChIKeyMORKMLKKWOCSMT-OWOJBTEDSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.63
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

3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918369
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918226
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 82832113
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
CID 82007289
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 107170226
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 82006090) is (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1COCC(F)F.
What is the InChIKey of (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MORKMLKKWOCSMT-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-7(3-4-16-8)1-2-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 248.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82006090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).