3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid

C10H8F3NO2 — CID 123409306

IUPAC3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)c(C(F)(F)F)cn1
InChIInChI=1S/C10H8F3NO2/c1-6-4-7(2-3-9(15)16)8(5-14-6)10(11,12)13/h2-5H,1H3,(H,15,16)
InChIKeyZGMAAVKQVQPMOM-UHFFFAOYSA-N
MW231.17 g/mol
LogP2.51
Rot. Bonds2

About 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid

3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid (PubChem CID 123409306) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
PubChem CID123409306
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)c(C(F)(F)F)cn1
InChIInChI=1S/C10H8F3NO2/c1-6-4-7(2-3-9(15)16)8(5-14-6)10(11,12)13/h2-5H,1H3,(H,15,16)
InChIKeyZGMAAVKQVQPMOM-UHFFFAOYSA-N
XLogP2.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.51
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

(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
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
6-chloro-N-methoxy-N-methyl-4-(trifluoromethyl)pyridin-3-amine;3-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 161008124
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 175665845

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid (CID 123409306) is 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)c(C(F)(F)F)cn1.
What is the InChIKey of 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is ZGMAAVKQVQPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-6-4-7(2-3-9(15)16)8(5-14-6)10(11,12)13/h2-5H,1H3,(H,15,16).
What are the key properties of 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid?
3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 231.17 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 123409306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).