2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

C13H14F3NO2 — CID 114058142

IUPAC2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H14F3NO2/c14-10-5-12(16)11(15)4-9(10)7-17-2-1-8(6-17)3-13(18)19/h4-5,8H,1-3,6-7H2,(H,18,19)
InChIKeyHQZFEIJHWFOGCG-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.40
Rot. Bonds4

About 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid

2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 114058142) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
PubChem CID114058142
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H14F3NO2/c14-10-5-12(16)11(15)4-9(10)7-17-2-1-8(6-17)3-13(18)19/h4-5,8H,1-3,6-7H2,(H,18,19)
InChIKeyHQZFEIJHWFOGCG-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
2-[(6S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl]acetic acid
CID 95561350
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
N-methyl-4-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]piperidine-1-carboxamide
CID 91921382
2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 102845145
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
2-[1-(isoquinolin-4-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 104505277
2-[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]acetic acid
CID 102877523
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid (CID 114058142) is 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(F)c(F)cc2F)C1.
What is the InChIKey of 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is HQZFEIJHWFOGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-10-5-12(16)11(15)4-9(10)7-17-2-1-8(6-17)3-13(18)19/h4-5,8H,1-3,6-7H2,(H,18,19).
What are the key properties of 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 273.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 114058142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).