2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine

C13H11BrF3NO2S — CID 102714299

IUPAC2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine
SMILESNCC(Oc1ccc(OC(F)(F)F)c(Br)c1)c1cccs1
InChIInChI=1S/C13H11BrF3NO2S/c14-9-6-8(3-4-10(9)20-13(15,16)17)19-11(7-18)12-2-1-5-21-12/h1-6,11H,7,18H2
InChIKeyOCSAMNDPHJLMBJ-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.49
Rot. Bonds5

About 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine

2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine (PubChem CID 102714299) has the molecular formula C13H11BrF3NO2S and a molecular weight of 382.20 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine
PubChem CID102714299
Molecular FormulaC13H11BrF3NO2S
Molecular Weight382.20 g/mol
Exact Mass380.96
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine
SMILESNCC(Oc1ccc(OC(F)(F)F)c(Br)c1)c1cccs1
InChIInChI=1S/C13H11BrF3NO2S/c14-9-6-8(3-4-10(9)20-13(15,16)17)19-11(7-18)12-2-1-5-21-12/h1-6,11H,7,18H2
InChIKeyOCSAMNDPHJLMBJ-UHFFFAOYSA-N
XLogP4.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenoxy)-2-thiophen-2-ylethanamine
CID 55020992
2-(4-bromo-2,5-dichlorophenoxy)-2-thiophen-2-ylethanamine
CID 107656089
2-(3-methyl-4-propan-2-ylphenoxy)-2-thiophen-2-ylethanamine
CID 55022021
(1R)-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 107342430
2-(4-bromo-2-propan-2-ylphenoxy)-2-thiophen-2-ylethanamine
CID 115401637
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-thiophen-2-ylmethanamine
CID 171208041
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
2-thiophen-2-yl-2-(2,4,5-trichlorophenoxy)ethanamine
CID 55021133
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine (CID 102714299) is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine is NCC(Oc1ccc(OC(F)(F)F)c(Br)c1)c1cccs1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine?
The InChIKey is OCSAMNDPHJLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO2S/c14-9-6-8(3-4-10(9)20-13(15,16)17)19-11(7-18)12-2-1-5-21-12/h1-6,11H,7,18H2.
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine?
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine has a molecular weight of 382.20 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 102714299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).