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

C13H17BrF3NO — CID 103033163

IUPAC4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-12(2,19-3)6-7-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyFQIWNYAGQBZICI-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.69
Rot. Bonds5

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

4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline (PubChem CID 103033163) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline
PubChem CID103033163
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline
SMILESCOC(C)(C)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-12(2,19-3)6-7-18-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyFQIWNYAGQBZICI-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline (CID 103033163) is 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline is COC(C)(C)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline?
The InChIKey is FQIWNYAGQBZICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-12(2,19-3)6-7-18-11-5-4-9(14)8-10(11)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-(trifluoromethyl)aniline?
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline has a molecular weight of 340.18 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 103033163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).