2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid

C19H18F3NO3 — CID 21271604

IUPAC2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccccc1OC1CCN(C(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)17(13-6-2-1-3-7-13)23-11-10-14(12-23)26-16-9-5-4-8-15(16)18(24)25/h1-9,14,17H,10-12H2,(H,24,25)
InChIKeyZUNCEYDWFKXCHC-UHFFFAOYSA-N
MW365.35 g/mol
LogP4.14
Rot. Bonds5

About 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid

2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 21271604) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid
PubChem CID21271604
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccccc1OC1CCN(C(c2ccccc2)C(F)(F)F)C1
InChIInChI=1S/C19H18F3NO3/c20-19(21,22)17(13-6-2-1-3-7-13)23-11-10-14(12-23)26-16-9-5-4-8-15(16)18(24)25/h1-9,14,17H,10-12H2,(H,24,25)
InChIKeyZUNCEYDWFKXCHC-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
2-(4-propan-2-ylcyclohexyl)oxybenzoic acid
CID 70444480
4-(2,2,2-trifluoro-1-phenylethyl)piperazine-1-carboxylic acid
CID 151077073
8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline
CID 58948337
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine
CID 70402426
3-(2-carboxy-5-fluorophenoxy)piperidine-1-carboxylic acid
CID 122512313
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
CID 91437910

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid (CID 21271604) is 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid is O=C(O)c1ccccc1OC1CCN(C(c2ccccc2)C(F)(F)F)C1.
What is the InChIKey of 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is ZUNCEYDWFKXCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c20-19(21,22)17(13-6-2-1-3-7-13)23-11-10-14(12-23)26-16-9-5-4-8-15(16)18(24)25/h1-9,14,17H,10-12H2,(H,24,25).
What are the key properties of 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid?
2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 365.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 21271604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).