ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate

C12H9ClF3N3O2 — CID 3289701

IUPACethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7(4-17)5-18-10-9(13)3-8(6-19-10)12(14,15)16/h3,5-6H,2H2,1H3,(H,18,19)
InChIKeySYQDPNCZIOCAPL-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.14
Rot. Bonds4

About ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate

ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate (PubChem CID 3289701) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate
PubChem CID3289701
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7(4-17)5-18-10-9(13)3-8(6-19-10)12(14,15)16/h3,5-6H,2H2,1H3,(H,18,19)
InChIKeySYQDPNCZIOCAPL-UHFFFAOYSA-N
XLogP3.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate (CID 3289701) is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
The InChIKey is SYQDPNCZIOCAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7(4-17)5-18-10-9(13)3-8(6-19-10)12(14,15)16/h3,5-6H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate?
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate has a molecular weight of 319.67 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3289701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).