2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid

C12H12ClF3N2O2 — CID 61370313

IUPAC2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2/c13-9-4-7(12(14,15)16)6-17-11(9)18-3-1-2-8(18)5-10(19)20/h4,6,8H,1-3,5H2,(H,19,20)
InChIKeyMAFTWKVMSZSUHY-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.20
Rot. Bonds3

About 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61370313) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
PubChem CID61370313
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2/c13-9-4-7(12(14,15)16)6-17-11(9)18-3-1-2-8(18)5-10(19)20/h4,6,8H,1-3,5H2,(H,19,20)
InChIKeyMAFTWKVMSZSUHY-UHFFFAOYSA-N
XLogP3.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid (CID 61370313) is 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is MAFTWKVMSZSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-9-4-7(12(14,15)16)6-17-11(9)18-3-1-2-8(18)5-10(19)20/h4,6,8H,1-3,5H2,(H,19,20).
What are the key properties of 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid?
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 308.69 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).