2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

C14H13F6NO2 — CID 58466023

IUPAC2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)
InChIKeyBDEIXJKRMYWOCQ-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.03
Rot. Bonds3

About 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid

2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 58466023) has the molecular formula C14H13F6NO2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID58466023
Molecular FormulaC14H13F6NO2
Molecular Weight341.25 g/mol
Exact Mass341.09
IUPAC Name2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)
InChIKeyBDEIXJKRMYWOCQ-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid (CID 58466023) is 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is BDEIXJKRMYWOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23).
What are the key properties of 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 341.25 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 58466023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).