(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid

C8H5F2NO2 — CID 134227179

IUPAC(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)nc1F
InChIInChI=1S/C8H5F2NO2/c9-6-3-1-5(8(10)11-6)2-4-7(12)13/h1-4H,(H,12,13)/b4-2+
InChIKeyCIYRHMBOEFLPRX-DUXPYHPUSA-N
MW185.13 g/mol
LogP1.46
Rot. Bonds2

About (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid

(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid (PubChem CID 134227179) has the molecular formula C8H5F2NO2 and a molecular weight of 185.13 g/mol. Its IUPAC name is (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
PubChem CID134227179
Molecular FormulaC8H5F2NO2
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)nc1F
InChIInChI=1S/C8H5F2NO2/c9-6-3-1-5(8(10)11-6)2-4-7(12)13/h1-4H,(H,12,13)/b4-2+
InChIKeyCIYRHMBOEFLPRX-DUXPYHPUSA-N
XLogP1.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid
CID 169460349
(E)-3-(2-fluoro-6-iodo-3-pyridinyl)prop-2-enoic acid
CID 131239831
3-(2,6-difluoro-3-pyridinyl)prop-2-enal
CID 169458869
3-(2,6-difluoro-3-pyridinyl)prop-2-en-1-ol
CID 169453091
(E)-3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enoic acid
CID 139392133
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
CID 170795868
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid (CID 134227179) is (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)nc1F.
What is the InChIKey of (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is CIYRHMBOEFLPRX-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H5F2NO2/c9-6-3-1-5(8(10)11-6)2-4-7(12)13/h1-4H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid?
(E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 185.13 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluoro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 134227179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).