(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

C11H13BrF3NO2 — CID 106704814

IUPAC(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Br)cc1OCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO2/c1-7(16)9-3-2-8(12)4-10(9)18-6-17-5-11(13,14)15/h2-4,7H,5-6,16H2,1H3/t7-/m1/s1
InChIKeyCBVJOACKLLCTBH-SSDOTTSWSA-N
MW328.13 g/mol
LogP3.38
Rot. Bonds5

About (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine

(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (PubChem CID 106704814) has the molecular formula C11H13BrF3NO2 and a molecular weight of 328.13 g/mol. Its IUPAC name is (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
PubChem CID106704814
Molecular FormulaC11H13BrF3NO2
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Br)cc1OCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO2/c1-7(16)9-3-2-8(12)4-10(9)18-6-17-5-11(13,14)15/h2-4,7H,5-6,16H2,1H3/t7-/m1/s1
InChIKeyCBVJOACKLLCTBH-SSDOTTSWSA-N
XLogP3.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643
1-[4-bromo-2-(ethoxymethoxy)phenyl]ethanamine
CID 102946236
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 102946387
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 102948521
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine (CID 106704814) is (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(Br)cc1OCOCC(F)(F)F.
What is the InChIKey of (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
The InChIKey is CBVJOACKLLCTBH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13BrF3NO2/c1-7(16)9-3-2-8(12)4-10(9)18-6-17-5-11(13,14)15/h2-4,7H,5-6,16H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine?
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine has a molecular weight of 328.13 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine is sourced from PubChem (CID 106704814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).