(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine

C20H21F6NO2 — CID 18392783

IUPAC(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine
SMILESCOCCN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H21F6NO2/c1-28-8-7-27-18(15-5-3-2-4-6-15)13-29-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11,18,27H,7-8,12-13H2,1H3/t18-/m1/s1
InChIKeyHARAKJXRVDEPCM-GOSISDBHSA-N
MW421.38 g/mol
LogP5.22
Rot. Bonds9

About (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine

(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine (PubChem CID 18392783) has the molecular formula C20H21F6NO2 and a molecular weight of 421.38 g/mol. Its IUPAC name is (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine
PubChem CID18392783
Molecular FormulaC20H21F6NO2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine
SMILESCOCCN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H21F6NO2/c1-28-8-7-27-18(15-5-3-2-4-6-15)13-29-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11,18,27H,7-8,12-13H2,1H3/t18-/m1/s1
InChIKeyHARAKJXRVDEPCM-GOSISDBHSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
Flumexadol
CID 65774
L-733,060 hydrochloride
CID 11957600
2-[3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-acetamide
CID 9890435
2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentanamine
CID 9891865
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)urea
CID 10128131
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
2-[1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2,2-diphenyl-ethylamino]-acetamide
CID 22901329

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine?
The IUPAC name of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine (CID 18392783) is (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine.
What is the SMILES notation for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine?
The canonical SMILES for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine is COCCN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine?
The InChIKey is HARAKJXRVDEPCM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21F6NO2/c1-28-8-7-27-18(15-5-3-2-4-6-15)13-29-12-14-9-16(19(21,22)23)11-17(10-14)20(24,25)26/h2-6,9-11,18,27H,7-8,12-13H2,1H3/t18-/m1/s1.
What are the key properties of (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine?
(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine has a molecular weight of 421.38 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-(2-methoxyethyl)-1-phenylethanamine is sourced from PubChem (CID 18392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).