1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C13H14F3NO2 — CID 4006366

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)10-5-3-9(4-6-10)8-17-7-1-2-11(17)12(18)19/h3-6,11H,1-2,7-8H2,(H,18,19)
InChIKeyHLOGHQDABLUGDA-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.75
Rot. Bonds3

About 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4006366) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID4006366
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)10-5-3-9(4-6-10)8-17-7-1-2-11(17)12(18)19/h3-6,11H,1-2,7-8H2,(H,18,19)
InChIKeyHLOGHQDABLUGDA-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 4006366) is 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HLOGHQDABLUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)10-5-3-9(4-6-10)8-17-7-1-2-11(17)12(18)19/h3-6,11H,1-2,7-8H2,(H,18,19).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4006366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).