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

C13H14F3NO2 — CID 68787164

IUPAC(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-3-8(2)12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16/h4-8H,3H2,1-2H3,(H,18,19)/b7-5+
InChIKeyBAQITGDLAAIIGT-FNORWQNLSA-N
MW273.25 g/mol
LogP3.71
Rot. Bonds4

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

(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 68787164) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID68787164
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO2/c1-3-8(2)12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16/h4-8H,3H2,1-2H3,(H,18,19)/b7-5+
InChIKeyBAQITGDLAAIIGT-FNORWQNLSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.71
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-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(E)-N-[(4-amino-3,5-difluorophenyl)methyl]-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 89302042
(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-[methyl(propyl)amino]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785746
3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68780726
3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645
(E)-3-[2-(3-methoxypropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68784306
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-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 133095214
3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68782881

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 68787164) is (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CCC(C)c1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is BAQITGDLAAIIGT-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-8(2)12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16/h4-8H,3H2,1-2H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68787164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).