4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline

C13H15BrF3NO2 — CID 103193031

IUPAC4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline
SMILESCCOC1CC(Nc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H15BrF3NO2/c1-2-19-10-6-9(7-10)18-11-4-3-8(14)5-12(11)20-13(15,16)17/h3-5,9-10,18H,2,6-7H2,1H3
InChIKeyLNNMSKQILBSWKI-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.33
Rot. Bonds5

About 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline (PubChem CID 103193031) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline
PubChem CID103193031
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline
SMILESCCOC1CC(Nc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H15BrF3NO2/c1-2-19-10-6-9(7-10)18-11-4-3-8(14)5-12(11)20-13(15,16)17/h3-5,9-10,18H,2,6-7H2,1H3
InChIKeyLNNMSKQILBSWKI-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline
CID 112573160
2-ethoxy-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 112568490
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-methylpiperidin-3-amine
CID 103192890
4-bromo-N-(2,6-dimethylcyclohexyl)-2-(trifluoromethoxy)aniline
CID 103192978
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
3-[4-bromo-2-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 103193075
3-bromo-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 115929864
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline (CID 103193031) is 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline is CCOC1CC(Nc2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline?
The InChIKey is LNNMSKQILBSWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-2-19-10-6-9(7-10)18-11-4-3-8(14)5-12(11)20-13(15,16)17/h3-5,9-10,18H,2,6-7H2,1H3.
What are the key properties of 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethoxycyclobutyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).