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

C17H18F4N2O2 — CID 176582611

IUPAC2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESNc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1
InChIInChI=1S/C17H18F4N2O2/c18-15-3-1-11(7-14(15)17(19,20)21)10-25-16-4-2-13(22)8-12(16)9-23-5-6-24/h1-4,7-8,23-24H,5-6,9-10,22H2
InChIKeyJNISVABTOVGQDE-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.09
Rot. Bonds7

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

2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 176582611) has the molecular formula C17H18F4N2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
PubChem CID176582611
Molecular FormulaC17H18F4N2O2
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESNc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1
InChIInChI=1S/C17H18F4N2O2/c18-15-3-1-11(7-14(15)17(19,20)21)10-25-16-4-2-13(22)8-12(16)9-23-5-6-24/h1-4,7-8,23-24H,5-6,9-10,22H2
InChIKeyJNISVABTOVGQDE-UHFFFAOYSA-N
XLogP3.09
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 135397656
2-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-pent-3-ynoxyphenyl]methylamino]ethanol
CID 170007205
2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 168959504
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-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668
[3-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl] thiohypofluorite
CID 166671697
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
CID 168959542
2-[2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720990
2-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 146309825
N-[[2-[(3,4-difluorophenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695461
N-[[5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 103037797
[4-fluoro-3-(trifluoromethyl)phenyl]methyl hypofluorite
CID 144961841

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 176582611) is 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is Nc1ccc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)c1.
What is the InChIKey of 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The InChIKey is JNISVABTOVGQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N2O2/c18-15-3-1-11(7-14(15)17(19,20)21)10-25-16-4-2-13(22)8-12(16)9-23-5-6-24/h1-4,7-8,23-24H,5-6,9-10,22H2.
What are the key properties of 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 358.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 176582611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).