5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline

C12H17BrFN — CID 43555401

IUPAC5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN/c1-8(2)6-9(3)15-12-7-10(13)4-5-11(12)14/h4-5,7-9,15H,6H2,1-3H3
InChIKeyBATCWECKJRGXII-UHFFFAOYSA-N
MW274.18 g/mol
LogP4.43
Rot. Bonds4

About 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline

5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline (PubChem CID 43555401) has the molecular formula C12H17BrFN and a molecular weight of 274.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline
PubChem CID43555401
Molecular FormulaC12H17BrFN
Molecular Weight274.18 g/mol
Exact Mass273.05
IUPAC Name5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline
SMILESCC(C)CC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN/c1-8(2)6-9(3)15-12-7-10(13)4-5-11(12)14/h4-5,7-9,15H,6H2,1-3H3
InChIKeyBATCWECKJRGXII-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline?
The IUPAC name of 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline (CID 43555401) is 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline is CC(C)CC(C)Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline?
The InChIKey is BATCWECKJRGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN/c1-8(2)6-9(3)15-12-7-10(13)4-5-11(12)14/h4-5,7-9,15H,6H2,1-3H3.
What are the key properties of 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline?
5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline has a molecular weight of 274.18 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(4-methylpentan-2-yl)aniline is sourced from PubChem (CID 43555401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).