4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline

C13H19BrFNO — CID 103033645

IUPAC4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline
SMILESCOC(C)(C)CCNc1cc(F)c(Br)cc1C
InChIInChI=1S/C13H19BrFNO/c1-9-7-10(14)11(15)8-12(9)16-6-5-13(2,3)17-4/h7-8,16H,5-6H2,1-4H3
InChIKeyWXLUSGHYSNHMGA-UHFFFAOYSA-N
MW304.20 g/mol
LogP4.12
Rot. Bonds5

About 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline

4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline (PubChem CID 103033645) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline
PubChem CID103033645
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline
SMILESCOC(C)(C)CCNc1cc(F)c(Br)cc1C
InChIInChI=1S/C13H19BrFNO/c1-9-7-10(14)11(15)8-12(9)16-6-5-13(2,3)17-4/h7-8,16H,5-6H2,1-4H3
InChIKeyWXLUSGHYSNHMGA-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline?
The IUPAC name of 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline (CID 103033645) is 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline is COC(C)(C)CCNc1cc(F)c(Br)cc1C.
What is the InChIKey of 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline?
The InChIKey is WXLUSGHYSNHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-9-7-10(14)11(15)8-12(9)16-6-5-13(2,3)17-4/h7-8,16H,5-6H2,1-4H3.
What are the key properties of 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline?
4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline has a molecular weight of 304.20 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline is sourced from PubChem (CID 103033645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).