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

C11H10ClF3N2O2 — CID 174683974

IUPACethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccnc(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)/b8-6-
InChIKeyKQXWUCQFDBNUQP-VURMDHGXSA-N
MW294.66 g/mol
LogP3.16
Rot. Bonds4

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

ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate (PubChem CID 174683974) has the molecular formula C11H10ClF3N2O2 and a molecular weight of 294.66 g/mol. Its IUPAC name is ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
PubChem CID174683974
Molecular FormulaC11H10ClF3N2O2
Molecular Weight294.66 g/mol
Exact Mass294.04
IUPAC Nameethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccnc(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)/b8-6-
InChIKeyKQXWUCQFDBNUQP-VURMDHGXSA-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 (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate (CID 174683974) is ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KQXWUCQFDBNUQP-VURMDHGXSA-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)/b8-6-.
What are the key properties of ethyl (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate?
ethyl (Z)-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 (Z)-3-[(2-chloro-4-pyridinyl)amino]-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 174683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).