[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C13H11F6NO2 — CID 155273024

IUPAC[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C13H11F6NO2/c14-12(15,16)10-3-1-8(2-4-10)9-5-6-20(7-9)22-11(21)13(17,18)19/h1-4,9H,5-7H2
InChIKeyCLYNDHIVDABCNQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.52
Rot. Bonds2

About [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 155273024) has the molecular formula C13H11F6NO2 and a molecular weight of 327.22 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID155273024
Molecular FormulaC13H11F6NO2
Molecular Weight327.22 g/mol
Exact Mass327.07
IUPAC Name[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C13H11F6NO2/c14-12(15,16)10-3-1-8(2-4-10)9-5-6-20(7-9)22-11(21)13(17,18)19/h1-4,9H,5-7H2
InChIKeyCLYNDHIVDABCNQ-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
(4-Phenylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 57289962
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66691685
[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982
Acetic acid;3,3-difluoro-4-phenylpyrrolidine
CID 67974789
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
(3-Phenylazetidin-1-yl) 2,2,2-trifluoroacetate
CID 68007007
[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl] acetate
CID 69351748
Bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
CID 87287984
[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
CID 87510173
Bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
CID 87539760
[3-[4-(Trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 88548651

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 155273024) is [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(c2ccc(C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CLYNDHIVDABCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO2/c14-12(15,16)10-3-1-8(2-4-10)9-5-6-20(7-9)22-11(21)13(17,18)19/h1-4,9H,5-7H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 327.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155273024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).