3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C15H9F4NO3 — CID 68782881

IUPAC3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1Oc1ccc(F)cc1
InChIInChI=1S/C15H9F4NO3/c16-10-3-5-11(6-4-10)23-14-9(2-8-13(21)22)1-7-12(20-14)15(17,18)19/h1-8H,(H,21,22)
InChIKeyRBGUBQQRQGHGKI-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.13
Rot. Bonds4

About 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68782881) has the molecular formula C15H9F4NO3 and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68782881
Molecular FormulaC15H9F4NO3
Molecular Weight327.23 g/mol
Exact Mass327.05
IUPAC Name3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(F)(F)F)nc1Oc1ccc(F)cc1
InChIInChI=1S/C15H9F4NO3/c16-10-3-5-11(6-4-10)23-14-9(2-8-13(21)22)1-7-12(20-14)15(17,18)19/h1-8H,(H,21,22)
InChIKeyRBGUBQQRQGHGKI-UHFFFAOYSA-N
XLogP4.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.13
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)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
CID 87689489
CID 87689489
N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 90339523
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784879
3-[2-piperazin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68786202
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
2-(4-iodophenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79873647
(E)-3-[2-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68782881) is 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(F)(F)F)nc1Oc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RBGUBQQRQGHGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO3/c16-10-3-5-11(6-4-10)23-14-9(2-8-13(21)22)1-7-12(20-14)15(17,18)19/h1-8H,(H,21,22).
What are the key properties of 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 327.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68782881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).