5-bromo-2-fluoro-N-heptan-2-ylaniline

C13H19BrFN — CID 43555241

IUPAC5-bromo-2-fluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN/c1-3-4-5-6-10(2)16-13-9-11(14)7-8-12(13)15/h7-10,16H,3-6H2,1-2H3
InChIKeyRZHDZCNZHVNRHG-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.97
Rot. Bonds6

About 5-bromo-2-fluoro-N-heptan-2-ylaniline

5-bromo-2-fluoro-N-heptan-2-ylaniline (PubChem CID 43555241) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-heptan-2-ylaniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-heptan-2-ylaniline
PubChem CID43555241
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name5-bromo-2-fluoro-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN/c1-3-4-5-6-10(2)16-13-9-11(14)7-8-12(13)15/h7-10,16H,3-6H2,1-2H3
InChIKeyRZHDZCNZHVNRHG-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
CID 43717574
2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
5-bromo-2-fluoro-N-[1-(4-fluorophenyl)pentyl]aniline
CID 43555238
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-heptan-2-ylaniline?
The IUPAC name of 5-bromo-2-fluoro-N-heptan-2-ylaniline (CID 43555241) is 5-bromo-2-fluoro-N-heptan-2-ylaniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-heptan-2-ylaniline?
The canonical SMILES for 5-bromo-2-fluoro-N-heptan-2-ylaniline is CCCCCC(C)Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-heptan-2-ylaniline?
The InChIKey is RZHDZCNZHVNRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-3-4-5-6-10(2)16-13-9-11(14)7-8-12(13)15/h7-10,16H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-fluoro-N-heptan-2-ylaniline?
5-bromo-2-fluoro-N-heptan-2-ylaniline has a molecular weight of 288.20 g/mol, XLogP of 4.97, 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-heptan-2-ylaniline is sourced from PubChem (CID 43555241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).