methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C14H17F3N2O2 — CID 68779721

IUPACmethyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCN(CC)c1nc(C(F)(F)F)ccc1C=CC(=O)OC
InChIInChI=1S/C14H17F3N2O2/c1-4-19(5-2)13-10(7-9-12(20)21-3)6-8-11(18-13)14(15,16)17/h6-9H,4-5H2,1-3H3
InChIKeyZQODSJZZLKLFKI-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.13
Rot. Bonds5

About methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 68779721) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID68779721
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCN(CC)c1nc(C(F)(F)F)ccc1C=CC(=O)OC
InChIInChI=1S/C14H17F3N2O2/c1-4-19(5-2)13-10(7-9-12(20)21-3)6-8-11(18-13)14(15,16)17/h6-9H,4-5H2,1-3H3
InChIKeyZQODSJZZLKLFKI-UHFFFAOYSA-N
XLogP3.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
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 methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 68779721) is methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CCN(CC)c1nc(C(F)(F)F)ccc1C=CC(=O)OC.
What is the InChIKey of methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is ZQODSJZZLKLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-4-19(5-2)13-10(7-9-12(20)21-3)6-8-11(18-13)14(15,16)17/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 302.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68779721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).