(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one

C11H10ClF3N2O — CID 1472835

IUPAC(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O/c1-17(2)4-3-9(18)10-8(12)5-7(6-16-10)11(13,14)15/h3-6H,1-2H3/b4-3+
InChIKeyRGCJSYSZVRNNLN-ONEGZZNKSA-N
MW278.66 g/mol
LogP3.01
Rot. Bonds3

About (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 1472835) has the molecular formula C11H10ClF3N2O and a molecular weight of 278.66 g/mol. Its IUPAC name is (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID1472835
Molecular FormulaC11H10ClF3N2O
Molecular Weight278.66 g/mol
Exact Mass278.04
IUPAC Name(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O/c1-17(2)4-3-9(18)10-8(12)5-7(6-16-10)11(13,14)15/h3-6H,1-2H3/b4-3+
InChIKeyRGCJSYSZVRNNLN-ONEGZZNKSA-N
XLogP3.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one (CID 1472835) is (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is RGCJSYSZVRNNLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10ClF3N2O/c1-17(2)4-3-9(18)10-8(12)5-7(6-16-10)11(13,14)15/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 278.66 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 1472835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).