(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid

C12H13F3N2O2 — CID 80633336

IUPAC(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H13F3N2O2/c1-17(7-6-12(13,14)15)10-4-2-9(8-16-10)3-5-11(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)/b5-3+
InChIKeyFWWFIOIPJUJKPM-HWKANZROSA-N
MW274.24 g/mol
LogP2.57
Rot. Bonds5

About (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633336) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633336
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1ccc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H13F3N2O2/c1-17(7-6-12(13,14)15)10-4-2-9(8-16-10)3-5-11(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)/b5-3+
InChIKeyFWWFIOIPJUJKPM-HWKANZROSA-N
XLogP2.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
CID 77073251
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
6-[methyl(3,3,3-trifluoropropyl)amino]pyridine-3-carbonitrile
CID 61397772
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
N-methyl-5-(trifluoromethoxy)-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 133490362
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
N'-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]pyridine-3-carboximidamide
CID 77073333
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633336) is (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid is CN(CCC(F)(F)F)c1ccc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is FWWFIOIPJUJKPM-HWKANZROSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-17(7-6-12(13,14)15)10-4-2-9(8-16-10)3-5-11(18)19/h2-5,8H,6-7H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 274.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).