ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate

C13H16F3NO3 — CID 155716297

IUPACethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(C(F)(F)F)n1.CC
InChIInChI=1S/C11H10F3NO3.C2H6/c1-6(10(17)18-2)9(16)7-4-3-5-8(15-7)11(12,13)14;1-2/h3-5,9,16H,1H2,2H3;1-2H3
InChIKeySSDPYZFLFZJLBO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.89
Rot. Bonds3

About ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate

ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate (PubChem CID 155716297) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate
PubChem CID155716297
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(C(F)(F)F)n1.CC
InChIInChI=1S/C11H10F3NO3.C2H6/c1-6(10(17)18-2)9(16)7-4-3-5-8(15-7)11(12,13)14;1-2/h3-5,9,16H,1H2,2H3;1-2H3
InChIKeySSDPYZFLFZJLBO-UHFFFAOYSA-N
XLogP2.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate?
The IUPAC name of ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate (CID 155716297) is ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate.
What is the SMILES notation for ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate?
The canonical SMILES for ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cccc(C(F)(F)F)n1.CC.
What is the InChIKey of ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate?
The InChIKey is SSDPYZFLFZJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3.C2H6/c1-6(10(17)18-2)9(16)7-4-3-5-8(15-7)11(12,13)14;1-2/h3-5,9,16H,1H2,2H3;1-2H3.
What are the key properties of ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate?
ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate has a molecular weight of 291.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enoate is sourced from PubChem (CID 155716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).