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

C13H8F2O2S — CID 43331633

IUPAC(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H8F2O2S/c14-9-5-8(6-10(15)7-9)12-3-1-11(18-12)2-4-13(16)17/h1-7H,(H,16,17)/b4-2+
InChIKeyQCGXSAFMYXXYGP-DUXPYHPUSA-N
MW266.27 g/mol
LogP3.79
Rot. Bonds3

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

(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 43331633) has the molecular formula C13H8F2O2S and a molecular weight of 266.27 g/mol. Its IUPAC name is (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID43331633
Molecular FormulaC13H8F2O2S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H8F2O2S/c14-9-5-8(6-10(15)7-9)12-3-1-11(18-12)2-4-13(16)17/h1-7H,(H,16,17)/b4-2+
InChIKeyQCGXSAFMYXXYGP-DUXPYHPUSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 43331633) is (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(F)cc(F)c2)s1.
What is the InChIKey of (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QCGXSAFMYXXYGP-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H8F2O2S/c14-9-5-8(6-10(15)7-9)12-3-1-11(18-12)2-4-13(16)17/h1-7H,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 266.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 43331633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).