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

C10H8F3NO2 — CID 174788468

IUPAC(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cccnc1C(F)(F)F
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)9-7(4-2-6-14-9)3-1-5-8(15)16/h1-2,4-6H,3H2,(H,15,16)/b5-1+
InChIKeyRDPXXQWSKULMAF-ORCRQEGFSA-N
MW231.17 g/mol
LogP2.28
Rot. Bonds3

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

(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid (PubChem CID 174788468) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid
PubChem CID174788468
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cccnc1C(F)(F)F
InChIInChI=1S/C10H8F3NO2/c11-10(12,13)9-7(4-2-6-14-9)3-1-5-8(15)16/h1-2,4-6H,3H2,(H,15,16)/b5-1+
InChIKeyRDPXXQWSKULMAF-ORCRQEGFSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.28
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

3-propyl-2-(trifluoromethyl)pyridine
CID 19881646
2-(trifluoromethyl)pyridine-3-carboxamide
CID 6425058
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enoic acid
CID 67215564
2-[[2-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 171372642
1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]azepane
CID 171690146
phenyl-[2-(trifluoromethyl)-3-pyridinyl]carbamic acid
CID 118571309
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525886
N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 58243821
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
CID 159877906
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid (CID 174788468) is (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid is O=C(O)/C=C/Cc1cccnc1C(F)(F)F.
What is the InChIKey of (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid?
The InChIKey is RDPXXQWSKULMAF-ORCRQEGFSA-N. The full InChI is InChI=1S/C10H8F3NO2/c11-10(12,13)9-7(4-2-6-14-9)3-1-5-8(15)16/h1-2,4-6H,3H2,(H,15,16)/b5-1+.
What are the key properties of (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid?
(E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(trifluoromethyl)-3-pyridinyl]but-2-enoic acid is sourced from PubChem (CID 174788468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).