ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate

C11H10ClF3N2O2 — CID 175280513

IUPACethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=CNc1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H10ClF3N2O2/c1-2-19-10(18)8(11(13,14)15)6-17-7-3-4-16-9(12)5-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyKQXWUCQFDBNUQP-UHFFFAOYSA-N
MW294.66 g/mol
LogP3.16
Rot. Bonds4

About ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate

ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate (PubChem CID 175280513) has the molecular formula C11H10ClF3N2O2 and a molecular weight of 294.66 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
PubChem CID175280513
Molecular FormulaC11H10ClF3N2O2
Molecular Weight294.66 g/mol
Exact Mass294.04
IUPAC Nameethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)C(=CNc1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H10ClF3N2O2/c1-2-19-10(18)8(11(13,14)15)6-17-7-3-4-16-9(12)5-7/h3-6H,2H2,1H3,(H,16,17)
InChIKeyKQXWUCQFDBNUQP-UHFFFAOYSA-N
XLogP3.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate (CID 175280513) is ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)C(=CNc1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KQXWUCQFDBNUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2/c1-2-19-10(18)8(11(13,14)15)6-17-7-3-4-16-9(12)5-7/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 294.66 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 175280513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).