(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid

C10H10F2O3S — CID 82007289

IUPAC(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COCC(F)F)s1
InChIInChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-2-1-7(16-8)3-4-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b4-3+
InChIKeyZAFCQGVTEZMEQG-ONEGZZNKSA-N
MW248.25 g/mol
LogP2.63
Rot. Bonds6

About (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 82007289) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID82007289
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COCC(F)F)s1
InChIInChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-2-1-7(16-8)3-4-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b4-3+
InChIKeyZAFCQGVTEZMEQG-ONEGZZNKSA-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-[5-[(3-chlorophenyl)methoxymethyl]thiophen-2-yl]prop-2-enoic acid
CID 77056893
(E)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918308
3-[5-[(2-propan-2-ylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918172
3-[5-[(2-methoxyphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918116
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103211927
3-[5-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917870
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid (CID 82007289) is (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(COCC(F)F)s1.
What is the InChIKey of (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZAFCQGVTEZMEQG-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10F2O3S/c11-9(12)6-15-5-8-2-1-7(16-8)3-4-10(13)14/h1-4,9H,5-6H2,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(2,2-difluoroethoxymethyl)thiophen-2-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-[5-(2,2-difluoroethoxymethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82007289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).