[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol

C20H30F3NO2 — CID 143734022

IUPAC[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(O[C@H]2CN[C@H](CO)C2)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO2/c1-2-3-4-5-6-7-8-15-9-10-17(12-19(15)20(21,22)23)26-18-11-16(14-25)24-13-18/h9-10,12,16,18,24-25H,2-8,11,13-14H2,1H3/t16-,18+/m0/s1
InChIKeyLZRZEWFAKNYHNM-FUHWJXTLSA-N
MW373.46 g/mol
LogP4.71
Rot. Bonds10

About [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol

[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol (PubChem CID 143734022) has the molecular formula C20H30F3NO2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
PubChem CID143734022
Molecular FormulaC20H30F3NO2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(O[C@H]2CN[C@H](CO)C2)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO2/c1-2-3-4-5-6-7-8-15-9-10-17(12-19(15)20(21,22)23)26-18-11-16(14-25)24-13-18/h9-10,12,16,18,24-25H,2-8,11,13-14H2,1H3/t16-,18+/m0/s1
InChIKeyLZRZEWFAKNYHNM-FUHWJXTLSA-N
XLogP4.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 143734012
[(2S,4R)-4-[(4-decylphenyl)methoxy]pyrrolidin-2-yl]methanol
CID 155558450
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
5-(azetidin-3-yl)-3-[3-(trifluoromethyl)-4-undecylphenyl]-1,2,4-oxadiazole
CID 154660847
4-dodecyl-3-(trifluoromethyl)benzenesulfonate
CID 58734778
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
CID 156773922
N-[4-[4-methoxy-2-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxamide
CID 138562720
[(2R)-2-[[(2S)-2-[4-heptyl-3-(trifluoromethyl)phenoxy]propyl]amino]propyl] dihydrogen phosphate
CID 71070418
[(2R,4R)-4-(difluoromethoxy)pyrrolidin-2-yl]methanol
CID 122554867

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol (CID 143734022) is [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol is CCCCCCCCc1ccc(O[C@H]2CN[C@H](CO)C2)cc1C(F)(F)F.
What is the InChIKey of [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol?
The InChIKey is LZRZEWFAKNYHNM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H30F3NO2/c1-2-3-4-5-6-7-8-15-9-10-17(12-19(15)20(21,22)23)26-18-11-16(14-25)24-13-18/h9-10,12,16,18,24-25H,2-8,11,13-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol?
[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol has a molecular weight of 373.46 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 143734022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).