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

C19H16BrF4NO2 — CID 168959504

IUPAC2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESC#Cc1cc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)cc1Br
InChIInChI=1S/C19H16BrF4NO2/c1-2-13-9-18(14(8-16(13)20)10-25-5-6-26)27-11-12-3-4-17(21)15(7-12)19(22,23)24/h1,3-4,7-9,25-26H,5-6,10-11H2
InChIKeyOTVZJMQLDWXJIT-UHFFFAOYSA-N
MW446.24 g/mol
LogP4.25
Rot. Bonds7

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

2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 168959504) has the molecular formula C19H16BrF4NO2 and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
PubChem CID168959504
Molecular FormulaC19H16BrF4NO2
Molecular Weight446.24 g/mol
Exact Mass445.03
IUPAC Name2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESC#Cc1cc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)cc1Br
InChIInChI=1S/C19H16BrF4NO2/c1-2-13-9-18(14(8-16(13)20)10-25-5-6-26)27-11-12-3-4-17(21)15(7-12)19(22,23)24/h1,3-4,7-9,25-26H,5-6,10-11H2
InChIKeyOTVZJMQLDWXJIT-UHFFFAOYSA-N
XLogP4.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 176582611
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
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
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
[4-fluoro-3-(trifluoromethyl)phenyl]methyl hypofluorite
CID 144961841
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 146309825

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 168959504) is 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is C#Cc1cc(OCc2ccc(F)c(C(F)(F)F)c2)c(CNCCO)cc1Br.
What is the InChIKey of 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The InChIKey is OTVZJMQLDWXJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4NO2/c1-2-13-9-18(14(8-16(13)20)10-25-5-6-26)27-11-12-3-4-17(21)15(7-12)19(22,23)24/h1,3-4,7-9,25-26H,5-6,10-11H2.
What are the key properties of 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 446.24 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-ethynyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 168959504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).