1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one

C15H18BrF2NO2 — CID 107098795

IUPAC1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
SMILESCC(Oc1cc(Br)cc(F)c1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18BrF2NO2/c1-10(15(20)19-6-4-2-3-5-7-19)21-13-9-11(16)8-12(17)14(13)18/h8-10H,2-7H2,1H3
InChIKeySKSPRJXNOJFTER-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.90
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one

1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one (PubChem CID 107098795) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
PubChem CID107098795
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
SMILESCC(Oc1cc(Br)cc(F)c1F)C(=O)N1CCCCCC1
InChIInChI=1S/C15H18BrF2NO2/c1-10(15(20)19-6-4-2-3-5-7-19)21-13-9-11(16)8-12(17)14(13)18/h8-10H,2-7H2,1H3
InChIKeySKSPRJXNOJFTER-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
2-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 102949129
2-(4-amino-2-fluoro-5-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 114416056
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
2-[2-fluoro-4-(methylaminomethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107686495
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78934249

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one (CID 107098795) is 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one is CC(Oc1cc(Br)cc(F)c1F)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one?
The InChIKey is SKSPRJXNOJFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-10(15(20)19-6-4-2-3-5-7-19)21-13-9-11(16)8-12(17)14(13)18/h8-10H,2-7H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one?
1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one has a molecular weight of 362.21 g/mol, XLogP of 3.90, 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-(5-bromo-2,3-difluorophenoxy)propan-1-one is sourced from PubChem (CID 107098795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).