1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H12F3NO2 — CID 51063840

IUPAC1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-16)11(17)18/h1-3,6,8H,4-5,7H2,(H,17,18)
InChIKeyCZIOUWDZWLZPSH-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.62
Rot. Bonds2

About 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 51063840) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID51063840
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-16)11(17)18/h1-3,6,8H,4-5,7H2,(H,17,18)
InChIKeyCZIOUWDZWLZPSH-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-difluoro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 70001899
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353697
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
2-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol
CID 21096919
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119349202

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 51063840) is 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CZIOUWDZWLZPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-16)11(17)18/h1-3,6,8H,4-5,7H2,(H,17,18).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51063840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).