3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid

C18H15F4NO3 — CID 156774681

IUPAC3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c(F)c1
InChIInChI=1S/C18H15F4NO3/c19-15-9-11(17(24)25)1-6-16(15)23-8-7-14(10-23)26-13-4-2-12(3-5-13)18(20,21)22/h1-6,9,14H,7-8,10H2,(H,24,25)/t14-/m0/s1
InChIKeyKQVPVQQLUVYLEF-AWEZNQCLSA-N
MW369.31 g/mol
LogP4.20
Rot. Bonds4

About 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid

3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 156774681) has the molecular formula C18H15F4NO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
PubChem CID156774681
Molecular FormulaC18H15F4NO3
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC Name3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c(F)c1
InChIInChI=1S/C18H15F4NO3/c19-15-9-11(17(24)25)1-6-16(15)23-8-7-14(10-23)26-13-4-2-12(3-5-13)18(20,21)22/h1-6,9,14H,7-8,10H2,(H,24,25)/t14-/m0/s1
InChIKeyKQVPVQQLUVYLEF-AWEZNQCLSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
CID 166004205
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
CID 173378749
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole
CID 72736520
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid (CID 156774681) is 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is KQVPVQQLUVYLEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F4NO3/c19-15-9-11(17(24)25)1-6-16(15)23-8-7-14(10-23)26-13-4-2-12(3-5-13)18(20,21)22/h1-6,9,14H,7-8,10H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid?
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 369.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 156774681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).