4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline

C13H17BrF3NO2 — CID 103193196

IUPAC4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
SMILESCOC(C)(C)CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-12(2,19-3)6-7-18-10-5-4-9(14)8-11(10)20-13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyKJFQIHUDSSFWNJ-UHFFFAOYSA-N
MW356.18 g/mol
LogP4.57
Rot. Bonds6

About 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline

4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline (PubChem CID 103193196) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
PubChem CID103193196
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC Name4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
SMILESCOC(C)(C)CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H17BrF3NO2/c1-12(2,19-3)6-7-18-10-5-4-9(14)8-11(10)20-13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyKJFQIHUDSSFWNJ-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propylacetamide
CID 103193135
4-fluoro-2-methoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 102975690
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline (CID 103193196) is 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline is COC(C)(C)CCNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline?
The InChIKey is KJFQIHUDSSFWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-12(2,19-3)6-7-18-10-5-4-9(14)8-11(10)20-13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline?
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline has a molecular weight of 356.18 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).