5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol

C19H20BrF4NO2 — CID 168959542

IUPAC5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
SMILESOCCCCCNc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H20BrF4NO2/c20-14-5-7-18(17(11-14)25-8-2-1-3-9-26)27-12-13-4-6-16(21)15(10-13)19(22,23)24/h4-7,10-11,25-26H,1-3,8-9,12H2
InChIKeyYJMABUQZQDQXHB-UHFFFAOYSA-N
MW450.27 g/mol
LogP5.76
Rot. Bonds9

About 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol

5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol (PubChem CID 168959542) has the molecular formula C19H20BrF4NO2 and a molecular weight of 450.27 g/mol. Its IUPAC name is 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol.

Molecular Properties

Compound Name5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
PubChem CID168959542
Molecular FormulaC19H20BrF4NO2
Molecular Weight450.27 g/mol
Exact Mass449.06
IUPAC Name5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol
SMILESOCCCCCNc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H20BrF4NO2/c20-14-5-7-18(17(11-14)25-8-2-1-3-9-26)27-12-13-4-6-16(21)15(10-13)19(22,23)24/h4-7,10-11,25-26H,1-3,8-9,12H2
InChIKeyYJMABUQZQDQXHB-UHFFFAOYSA-N
XLogP5.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.27
LogP ≤ 55.76
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-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 135397656
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
3-(5-bromo-2-ethoxyanilino)propan-1-ol
CID 84586742
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
5-(5-bromo-2-chloroanilino)pentan-1-ol
CID 62914130
4-[2-fluoro-5-(trifluoromethyl)anilino]butan-1-ol
CID 63036135
[5-bromo-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 78993100
3-[5-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405153
4-(2-phenylmethoxyanilino)butan-1-ol
CID 54803447
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
[4-fluoro-3-(trifluoromethyl)phenyl]methyl hypofluorite
CID 144961841

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol?
The IUPAC name of 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol (CID 168959542) is 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol.
What is the SMILES notation for 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol?
The canonical SMILES for 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol is OCCCCCNc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol?
The InChIKey is YJMABUQZQDQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF4NO2/c20-14-5-7-18(17(11-14)25-8-2-1-3-9-26)27-12-13-4-6-16(21)15(10-13)19(22,23)24/h4-7,10-11,25-26H,1-3,8-9,12H2.
What are the key properties of 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol?
5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol has a molecular weight of 450.27 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]anilino]pentan-1-ol is sourced from PubChem (CID 168959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).