4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine

C13H17BrF3NO3 — CID 102714329

IUPAC4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO3/c1-2-19-10(8-18)5-6-20-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-4,7,10H,2,5-6,8,18H2,1H3
InChIKeyISNVFJAZZVQHJR-UHFFFAOYSA-N
MW372.18 g/mol
LogP3.48
Rot. Bonds8

About 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine

4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine (PubChem CID 102714329) has the molecular formula C13H17BrF3NO3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
PubChem CID102714329
Molecular FormulaC13H17BrF3NO3
Molecular Weight372.18 g/mol
Exact Mass371.03
IUPAC Name4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO3/c1-2-19-10(8-18)5-6-20-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-4,7,10H,2,5-6,8,18H2,1H3
InChIKeyISNVFJAZZVQHJR-UHFFFAOYSA-N
XLogP3.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
CID 65203796
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
CID 102714406
4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine
CID 81332335
2-ethoxy-4-(4-ethylphenoxy)butan-1-amine
CID 63072009
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
2-ethoxy-4-[2-(trifluoromethyl)phenoxy]butan-1-amine
CID 55145902
4-(2,4-difluorophenoxy)-2-ethoxybutan-1-amine
CID 63071046

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine?
The IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine (CID 102714329) is 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine?
The canonical SMILES for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine is CCOC(CN)CCOc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine?
The InChIKey is ISNVFJAZZVQHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO3/c1-2-19-10(8-18)5-6-20-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-4,7,10H,2,5-6,8,18H2,1H3.
What are the key properties of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine?
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine has a molecular weight of 372.18 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine is sourced from PubChem (CID 102714329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).