2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone

C12H11ClF3NO — CID 55145825

IUPAC2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(C(Cl)c1cc(F)c(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H11ClF3NO/c13-10(12(18)17-3-1-2-4-17)7-5-8(14)11(16)9(15)6-7/h5-6,10H,1-4H2
InChIKeyVALUGZGXALHBMG-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone

2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 55145825) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID55145825
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone
SMILESO=C(C(Cl)c1cc(F)c(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H11ClF3NO/c13-10(12(18)17-3-1-2-4-17)7-5-8(14)11(16)9(15)6-7/h5-6,10H,1-4H2
InChIKeyVALUGZGXALHBMG-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone (CID 55145825) is 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone is O=C(C(Cl)c1cc(F)c(F)c(F)c1)N1CCCC1.
What is the InChIKey of 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is VALUGZGXALHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-10(12(18)17-3-1-2-4-17)7-5-8(14)11(16)9(15)6-7/h5-6,10H,1-4H2.
What are the key properties of 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone?
2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 277.67 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyrrolidin-1-yl-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 55145825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).