1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone

C12H13F3N2O — CID 119103616

IUPAC1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C12H13F3N2O/c1-8(18)9-3-5-17(7-9)11-6-10(2-4-16-11)12(13,14)15/h2,4,6,9H,3,5,7H2,1H3
InChIKeyMBUSGRXAUDIRMI-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.52
Rot. Bonds2

About 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone

1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone (PubChem CID 119103616) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone
PubChem CID119103616
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C12H13F3N2O/c1-8(18)9-3-5-17(7-9)11-6-10(2-4-16-11)12(13,14)15/h2,4,6,9H,3,5,7H2,1H3
InChIKeyMBUSGRXAUDIRMI-UHFFFAOYSA-N
XLogP2.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone (CID 119103616) is 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone is CC(=O)C1CCN(c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone?
The InChIKey is MBUSGRXAUDIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(18)9-3-5-17(7-9)11-6-10(2-4-16-11)12(13,14)15/h2,4,6,9H,3,5,7H2,1H3.
What are the key properties of 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone?
1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone has a molecular weight of 258.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 119103616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).