2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol

C10H11BrF3NO2 — CID 107342223

IUPAC2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NO2/c11-8-5-7(6-15-3-4-16)1-2-9(8)17-10(12,13)14/h1-2,5,15-16H,3-4,6H2
InChIKeyFSMQCLOLGPPDHX-UHFFFAOYSA-N
MW314.10 g/mol
LogP2.43
Rot. Bonds5

About 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol (PubChem CID 107342223) has the molecular formula C10H11BrF3NO2 and a molecular weight of 314.10 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
PubChem CID107342223
Molecular FormulaC10H11BrF3NO2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3NO2/c11-8-5-7(6-15-3-4-16)1-2-9(8)17-10(12,13)14/h1-2,5,15-16H,3-4,6H2
InChIKeyFSMQCLOLGPPDHX-UHFFFAOYSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.43
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

4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol (CID 107342223) is 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol is OCCNCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol?
The InChIKey is FSMQCLOLGPPDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2/c11-8-5-7(6-15-3-4-16)1-2-9(8)17-10(12,13)14/h1-2,5,15-16H,3-4,6H2.
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol?
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol has a molecular weight of 314.10 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol is sourced from PubChem (CID 107342223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).