1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine

C12H13ClF3N3O — CID 1477083

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine
SMILESCON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13ClF3N3O/c1-20-18-9-2-4-19(5-3-9)11-10(13)6-8(7-17-11)12(14,15)16/h6-7H,2-5H2,1H3
InChIKeyDTCPMIVWDZGGRO-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.36
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine (PubChem CID 1477083) has the molecular formula C12H13ClF3N3O and a molecular weight of 307.70 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine
PubChem CID1477083
Molecular FormulaC12H13ClF3N3O
Molecular Weight307.70 g/mol
Exact Mass307.07
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine
SMILESCON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H13ClF3N3O/c1-20-18-9-2-4-19(5-3-9)11-10(13)6-8(7-17-11)12(14,15)16/h6-7H,2-5H2,1H3
InChIKeyDTCPMIVWDZGGRO-UHFFFAOYSA-N
XLogP3.36
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine (CID 1477083) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine is CON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine?
The InChIKey is DTCPMIVWDZGGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O/c1-20-18-9-2-4-19(5-3-9)11-10(13)6-8(7-17-11)12(14,15)16/h6-7H,2-5H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine has a molecular weight of 307.70 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxypiperidin-4-imine is sourced from PubChem (CID 1477083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).