2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine

C22H23F9N2O — CID 142759718

IUPAC2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1ccc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F9N2O/c1-34-7-6-32-5-4-15-2-3-17(20(23,24)25)10-16(15)13-33-12-14-8-18(21(26,27)28)11-19(9-14)22(29,30)31/h2-3,8-11,32-33H,4-7,12-13H2,1H3
InChIKeyAGACKWLCTSUIFZ-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.81
Rot. Bonds10

About 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine

2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine (PubChem CID 142759718) has the molecular formula C22H23F9N2O and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine
PubChem CID142759718
Molecular FormulaC22H23F9N2O
Molecular Weight502.42 g/mol
Exact Mass502.17
IUPAC Name2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCc1ccc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F9N2O/c1-34-7-6-32-5-4-15-2-3-17(20(23,24)25)10-16(15)13-33-12-14-8-18(21(26,27)28)11-19(9-14)22(29,30)31/h2-3,8-11,32-33H,4-7,12-13H2,1H3
InChIKeyAGACKWLCTSUIFZ-UHFFFAOYSA-N
XLogP5.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.81
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

N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 58968635
2-methoxy-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489195
N-(2-methoxyethyl)-2-(2,3,4-trifluorophenyl)ethanamine
CID 62965672
2-(2-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 102878757
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
2-methoxy-N-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489196
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
2-ethyl-N-(2-methoxyethyl)-2-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 62596429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine (CID 142759718) is 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine is COCCNCCc1ccc(C(F)(F)F)cc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is AGACKWLCTSUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F9N2O/c1-34-7-6-32-5-4-15-2-3-17(20(23,24)25)10-16(15)13-33-12-14-8-18(21(26,27)28)11-19(9-14)22(29,30)31/h2-3,8-11,32-33H,4-7,12-13H2,1H3.
What are the key properties of 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine?
2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 502.42 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-4-(trifluoromethyl)phenyl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 142759718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).