2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

C17H16BrF4NO2 — CID 135397656

IUPAC2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESOCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2
InChIKeyITHSFXDGKQYOED-UHFFFAOYSA-N
MW422.22 g/mol
LogP4.27
Rot. Bonds7

About 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 135397656) has the molecular formula C17H16BrF4NO2 and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
PubChem CID135397656
Molecular FormulaC17H16BrF4NO2
Molecular Weight422.22 g/mol
Exact Mass421.03
IUPAC Name2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESOCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2
InChIKeyITHSFXDGKQYOED-UHFFFAOYSA-N
XLogP4.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 54.27
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

2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 176582611
2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 168959504
2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668
2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol
CID 170007205
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
CID 168959542
[5-bromo-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 78993100
2-[[2-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]-5-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]ethanol
CID 168958757
2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155250
2-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methylamino]ethanol
CID 39317876
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 135397656) is 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The InChIKey is ITHSFXDGKQYOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2.
What are the key properties of 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 422.22 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 135397656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).