5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline

C15H23BrFN — CID 43555235

IUPAC5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline
SMILESCC(C)CC(CC(C)C)Nc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN/c1-10(2)7-13(8-11(3)4)18-15-9-12(16)5-6-14(15)17/h5-6,9-11,13,18H,7-8H2,1-4H3
InChIKeyTULGFDZBNNKWFH-UHFFFAOYSA-N
MW316.26 g/mol
LogP5.46
Rot. Bonds6

About 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline

5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline (PubChem CID 43555235) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline
PubChem CID43555235
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC Name5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline
SMILESCC(C)CC(CC(C)C)Nc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN/c1-10(2)7-13(8-11(3)4)18-15-9-12(16)5-6-14(15)17/h5-6,9-11,13,18H,7-8H2,1-4H3
InChIKeyTULGFDZBNNKWFH-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.26
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline?
The IUPAC name of 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline (CID 43555235) is 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline is CC(C)CC(CC(C)C)Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline?
The InChIKey is TULGFDZBNNKWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-10(2)7-13(8-11(3)4)18-15-9-12(16)5-6-14(15)17/h5-6,9-11,13,18H,7-8H2,1-4H3.
What are the key properties of 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline?
5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline has a molecular weight of 316.26 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,6-dimethylheptan-4-yl)-2-fluoroaniline is sourced from PubChem (CID 43555235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).