(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one

C12H11ClF3N3O — CID 14127913

IUPAC(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\NCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O/c13-10-2-1-8(6-18-10)7-19-4-3-17-11(19)5-9(20)12(14,15)16/h1-2,5-6,17H,3-4,7H2/b11-5+
InChIKeyUDKXPYYVQQQFBR-VZUCSPMQSA-N
MW305.69 g/mol
LogP2.11
Rot. Bonds3

About (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one

(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one (PubChem CID 14127913) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
PubChem CID14127913
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\NCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O/c13-10-2-1-8(6-18-10)7-19-4-3-17-11(19)5-9(20)12(14,15)16/h1-2,5-6,17H,3-4,7H2/b11-5+
InChIKeyUDKXPYYVQQQFBR-VZUCSPMQSA-N
XLogP2.11
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.11
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 (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one (CID 14127913) is (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one is O=C(/C=C1\NCCN1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The InChIKey is UDKXPYYVQQQFBR-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c13-10-2-1-8(6-18-10)7-19-4-3-17-11(19)5-9(20)12(14,15)16/h1-2,5-6,17H,3-4,7H2/b11-5+.
What are the key properties of (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one has a molecular weight of 305.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 14127913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).