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

C9H6F3NO2 — CID 169460692

IUPAC3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)7-3-4-13-5-6(7)1-2-8(14)15/h1-5H,(H,14,15)
InChIKeyKUDDDNIOLLMLNI-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.20
Rot. Bonds2

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

3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 169460692) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID169460692
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cnccc1C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)7-3-4-13-5-6(7)1-2-8(14)15/h1-5H,(H,14,15)
InChIKeyKUDDDNIOLLMLNI-UHFFFAOYSA-N
XLogP2.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.20
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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Related Compounds

4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enoic acid
CID 170483925
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459394
3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)pyridine
CID 169475829
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
CID 131232837
3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
CID 123409306
bis[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 151901684
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
[4-(trifluoromethyl)-3-pyridinyl]methanimine
CID 142976342
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
CID 87539381

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 169460692) is 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cnccc1C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is KUDDDNIOLLMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)7-3-4-13-5-6(7)1-2-8(14)15/h1-5H,(H,14,15).
What are the key properties of 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 217.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 169460692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).