(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H11ClF3NO2 — CID 154585553

IUPAC(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1
InChIKeyXTYYFZCQCKEYKG-ZETCQYMHSA-N
MW293.67 g/mol
LogP3.27
Rot. Bonds2

About (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 154585553) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID154585553
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1
InChIKeyXTYYFZCQCKEYKG-ZETCQYMHSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 154585553) is (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XTYYFZCQCKEYKG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1.
What are the key properties of (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.67 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154585553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).