4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

C13H14F3NO3 — CID 175269630

IUPAC4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC(F)(F)F)C(O)c1cccnc1
InChIInChI=1S/C13H14F3NO3/c1-8(6-13(14,15)16)20-12(19)9(2)11(18)10-4-3-5-17-7-10/h3-5,7-8,11,18H,2,6H2,1H3
InChIKeyMJDIOXZOGPSJFN-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.56
Rot. Bonds5

About 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (PubChem CID 175269630) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
PubChem CID175269630
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)CC(F)(F)F)C(O)c1cccnc1
InChIInChI=1S/C13H14F3NO3/c1-8(6-13(14,15)16)20-12(19)9(2)11(18)10-4-3-5-17-7-10/h3-5,7-8,11,18H,2,6H2,1H3
InChIKeyMJDIOXZOGPSJFN-UHFFFAOYSA-N
XLogP2.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
(3-hydroxy-3-pyridin-3-ylprop-1-en-2-yl)phosphonic acid
CID 18757044
(1R)-3,3,3-trifluoro-1-pyridin-3-ylpropan-1-amine
CID 103689442
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
4,4,4-trifluoro-N-(2-methyl-1-pyridin-3-ylpropyl)butanamide
CID 118783705
2-hydroxy-N,N-dimethyl-2-pyridin-3-ylacetamide
CID 83529938
N-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enamide
CID 11312285
(1S)-2-fluoro-2-methyl-1-pyridin-3-ylpropan-1-ol
CID 124567765
sodium 2-hydroxy-2-pyridin-3-ylacetate
CID 159760700
butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
CID 165388576
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
CID 10644746

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The IUPAC name of 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (CID 175269630) is 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is C=C(C(=O)OC(C)CC(F)(F)F)C(O)c1cccnc1.
What is the InChIKey of 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The InChIKey is MJDIOXZOGPSJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8(6-13(14,15)16)20-12(19)9(2)11(18)10-4-3-5-17-7-10/h3-5,7-8,11,18H,2,6H2,1H3.
What are the key properties of 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate has a molecular weight of 289.25 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-yl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 175269630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).