5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline

C14H21BrFN — CID 43555292

IUPAC5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN/c1-4-10(3)8-12(5-2)17-14-9-11(15)6-7-13(14)16/h6-7,9-10,12,17H,4-5,8H2,1-3H3
InChIKeyLPMZZAUEUMCVTQ-UHFFFAOYSA-N
MW302.23 g/mol
LogP5.21
Rot. Bonds6

About 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline

5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline (PubChem CID 43555292) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline
PubChem CID43555292
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC Name5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFN/c1-4-10(3)8-12(5-2)17-14-9-11(15)6-7-13(14)16/h6-7,9-10,12,17H,4-5,8H2,1-3H3
InChIKeyLPMZZAUEUMCVTQ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.23
LogP ≤ 55.21
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-(5-methylheptan-3-yl)aniline?
The IUPAC name of 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline (CID 43555292) is 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline is CCC(C)CC(CC)Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline?
The InChIKey is LPMZZAUEUMCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-4-10(3)8-12(5-2)17-14-9-11(15)6-7-13(14)16/h6-7,9-10,12,17H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline?
5-bromo-2-fluoro-N-(5-methylheptan-3-yl)aniline has a molecular weight of 302.23 g/mol, XLogP of 5.21, 6 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-(5-methylheptan-3-yl)aniline is sourced from PubChem (CID 43555292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).