2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

C13H17BrF3NO — CID 82792734

IUPAC2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNCC(OCCCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-18-9-12(10-5-2-3-6-11(10)14)19-8-4-7-13(15,16)17/h2-3,5-6,12,18H,4,7-9H2,1H3
InChIKeyFIOKUVGSSFOOCK-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.07
Rot. Bonds7

About 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine

2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82792734) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82792734
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCNCC(OCCCC(F)(F)F)c1ccccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-18-9-12(10-5-2-3-6-11(10)14)19-8-4-7-13(15,16)17/h2-3,5-6,12,18H,4,7-9H2,1H3
InChIKeyFIOKUVGSSFOOCK-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-N-methyl-2-(4-methylpentoxy)ethanamine
CID 55036243
2-(2-bromophenyl)-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 62109237
2-(4-chlorophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792495
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
CID 82792149
2-(2-bromophenyl)-N-methyl-2-propan-2-yloxyethanamine
CID 62107661
2-(3-methoxyphenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792850
N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
CID 82783287
2-[(2-bromophenyl)methoxy]-2-(2-fluorophenyl)-N-methylethanamine
CID 82831669
2-(2-fluorophenyl)-N-methyl-2-propoxyethanamine
CID 62108186
2-(2-bromophenyl)-2-cycloheptyloxy-N-methylethanamine
CID 62109896
1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82792734) is 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is CNCC(OCCCC(F)(F)F)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is FIOKUVGSSFOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-18-9-12(10-5-2-3-6-11(10)14)19-8-4-7-13(15,16)17/h2-3,5-6,12,18H,4,7-9H2,1H3.
What are the key properties of 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine?
2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 340.18 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82792734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).