(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid

C20H22F3NO4 — CID 67790270

IUPAC(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(OCCNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO4/c1-13(19(26)27)14-5-7-17(8-6-14)28-10-9-24-12-18(25)15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,18,24-25H,9-10,12H2,1H3,(H,26,27)/t13-,18?/m1/s1
InChIKeyDNKVSEQNEFIQKT-YJJYDOSJSA-N
MW397.39 g/mol
LogP3.60
Rot. Bonds9

About (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid

(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 67790270) has the molecular formula C20H22F3NO4 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID67790270
Molecular FormulaC20H22F3NO4
Molecular Weight397.39 g/mol
Exact Mass397.15
IUPAC Name(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
SMILESC[C@@H](C(=O)O)c1ccc(OCCNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO4/c1-13(19(26)27)14-5-7-17(8-6-14)28-10-9-24-12-18(25)15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,18,24-25H,9-10,12H2,1H3,(H,26,27)/t13-,18?/m1/s1
InChIKeyDNKVSEQNEFIQKT-YJJYDOSJSA-N
XLogP3.60
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate
CID 70555770
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
2-[2-(4-phenylmethoxyphenyl)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70555468
2-(3-ethoxypropylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60901091
2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
1-[3-(trifluoromethyl)phenyl]-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 106429233
2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid (CID 67790270) is (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid is C[C@@H](C(=O)O)c1ccc(OCCNCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is DNKVSEQNEFIQKT-YJJYDOSJSA-N. The full InChI is InChI=1S/C20H22F3NO4/c1-13(19(26)27)14-5-7-17(8-6-14)28-10-9-24-12-18(25)15-3-2-4-16(11-15)20(21,22)23/h2-8,11,13,18,24-25H,9-10,12H2,1H3,(H,26,27)/t13-,18?/m1/s1.
What are the key properties of (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid?
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 397.39 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 67790270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).