1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one

C15H20BrFN2O — CID 43555646

IUPAC1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
SMILESCC(Nc1cc(Br)ccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrFN2O/c1-11(15(20)19-8-4-2-3-5-9-19)18-14-10-12(16)6-7-13(14)17/h6-7,10-11,18H,2-5,8-9H2,1H3
InChIKeySTOZSYJCVLTKKV-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.79
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one

1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one (PubChem CID 43555646) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
PubChem CID43555646
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
SMILESCC(Nc1cc(Br)ccc1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H20BrFN2O/c1-11(15(20)19-8-4-2-3-5-9-19)18-14-10-12(16)6-7-13(14)17/h6-7,10-11,18H,2-5,8-9H2,1H3
InChIKeySTOZSYJCVLTKKV-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54955580
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 113408314
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 107286522
1-(azepan-1-yl)-2-(2-fluoroanilino)propan-1-one
CID 43086908
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
5-bromo-2-fluoro-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
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2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43119481
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
2-(4-fluoro-2-iodoanilino)-1-piperidin-1-ylpropan-1-one
CID 79768419
2-(5-chloro-2-fluoroanilino)-1-morpholin-4-ylpropan-1-one
CID 43385605

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one (CID 43555646) is 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one is CC(Nc1cc(Br)ccc1F)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one?
The InChIKey is STOZSYJCVLTKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-11(15(20)19-8-4-2-3-5-9-19)18-14-10-12(16)6-7-13(14)17/h6-7,10-11,18H,2-5,8-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one?
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one has a molecular weight of 343.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one is sourced from PubChem (CID 43555646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).