1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C14H15F3N2O2 — CID 166100977

IUPAC1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H15F3N2O2/c1-2-13(20)19-6-5-12(8-19)21-9-11-4-3-10(7-18-11)14(15,16)17/h2-4,7,12H,1,5-6,8-9H2
InChIKeyJJNBFLVICWYPBX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.40
Rot. Bonds4

About 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100977) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100977
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H15F3N2O2/c1-2-13(20)19-6-5-12(8-19)21-9-11-4-3-10(7-18-11)14(15,16)17/h2-4,7,12H,1,5-6,8-9H2
InChIKeyJJNBFLVICWYPBX-UHFFFAOYSA-N
XLogP2.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.40
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 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100977) is 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(OCc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JJNBFLVICWYPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-13(20)19-6-5-12(8-19)21-9-11-4-3-10(7-18-11)14(15,16)17/h2-4,7,12H,1,5-6,8-9H2.
What are the key properties of 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).