(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C12H12F3NO2 — CID 68780604

IUPAC(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H12F3NO2/c1-2-3-9-8(5-7-11(17)18)4-6-10(16-9)12(13,14)15/h4-7H,2-3H2,1H3,(H,17,18)/b7-5+
InChIKeyCNCIJHJOEHBPBF-FNORWQNLSA-N
MW259.23 g/mol
LogP3.15
Rot. Bonds4

About (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68780604) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68780604
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H12F3NO2/c1-2-3-9-8(5-7-11(17)18)4-6-10(16-9)12(13,14)15/h4-7H,2-3H2,1H3,(H,17,18)/b7-5+
InChIKeyCNCIJHJOEHBPBF-FNORWQNLSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.15
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-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68787164
(E)-3-[2-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785746
(E)-3-[2,6-bis(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 119017665
(E)-3-[2-(methylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 70828247
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 69042196
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
2-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]hex-2-enoic acid
CID 141200482
N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782350
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782351
3-[2-phenylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68780604) is (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CCCc1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CNCIJHJOEHBPBF-FNORWQNLSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-3-9-8(5-7-11(17)18)4-6-10(16-9)12(13,14)15/h4-7H,2-3H2,1H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 259.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68780604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).