1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one

C15H19BrFNO2 — CID 43086571

IUPAC1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19BrFNO2/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(17)10-13(14)16/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyHKWAKBAPWYSXDQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.76
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one

1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one (PubChem CID 43086571) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
PubChem CID43086571
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccc(F)cc1Br)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19BrFNO2/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(17)10-13(14)16/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyHKWAKBAPWYSXDQ-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
2-(2-bromo-4-fluorophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47041388
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78934249
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 63067677
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
CID 63052674
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
2-[4-[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 51953347
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one (CID 43086571) is 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one is CC(Oc1ccc(F)cc1Br)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one?
The InChIKey is HKWAKBAPWYSXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-11(15(19)18-8-4-2-3-5-9-18)20-14-7-6-12(17)10-13(14)16/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one?
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one has a molecular weight of 344.22 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 43086571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).