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

C13H14ClF3N2O2 — CID 2350214

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate
SMILESO=C(OCCNc1ncc(C(F)(F)F)cc1Cl)C1CCC1
InChIInChI=1S/C13H14ClF3N2O2/c14-10-6-9(13(15,16)17)7-19-11(10)18-4-5-21-12(20)8-2-1-3-8/h6-8H,1-5H2,(H,18,19)
InChIKeyTXELFVJAYWSACR-UHFFFAOYSA-N
MW322.71 g/mol
LogP3.51
Rot. Bonds5

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

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate (PubChem CID 2350214) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate
PubChem CID2350214
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate
SMILESO=C(OCCNc1ncc(C(F)(F)F)cc1Cl)C1CCC1
InChIInChI=1S/C13H14ClF3N2O2/c14-10-6-9(13(15,16)17)7-19-11(10)18-4-5-21-12(20)8-2-1-3-8/h6-8H,1-5H2,(H,18,19)
InChIKeyTXELFVJAYWSACR-UHFFFAOYSA-N
XLogP3.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate (CID 2350214) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate is O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)C1CCC1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate?
The InChIKey is TXELFVJAYWSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c14-10-6-9(13(15,16)17)7-19-11(10)18-4-5-21-12(20)8-2-1-3-8/h6-8H,1-5H2,(H,18,19).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate has a molecular weight of 322.71 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl cyclobutanecarboxylate is sourced from PubChem (CID 2350214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).