1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone

C14H17BrFNO — CID 116582543

IUPAC1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1CCCCCN1
InChIInChI=1S/C14H17BrFNO/c15-11-6-10(7-12(16)9-11)8-14(18)13-4-2-1-3-5-17-13/h6-7,9,13,17H,1-5,8H2
InChIKeyICQMXCBUGHAYBH-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.23
Rot. Bonds3

About 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone

1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone (PubChem CID 116582543) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone
PubChem CID116582543
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(Br)c1)C1CCCCCN1
InChIInChI=1S/C14H17BrFNO/c15-11-6-10(7-12(16)9-11)8-14(18)13-4-2-1-3-5-17-13/h6-7,9,13,17H,1-5,8H2
InChIKeyICQMXCBUGHAYBH-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547767
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
1-(2-aminocycloheptyl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116595152
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 115786828
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
1-[2-(aminomethyl)cyclohexyl]-2-(3-bromo-5-fluorophenyl)ethanone
CID 116584544
2-(2,5-difluorophenyl)-1-piperidin-2-ylethanone
CID 116547766
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
3-(3-bromo-5-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 103455829
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
2-(3-bromo-5-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 116561991

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone (CID 116582543) is 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone is O=C(Cc1cc(F)cc(Br)c1)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone?
The InChIKey is ICQMXCBUGHAYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-11-6-10(7-12(16)9-11)8-14(18)13-4-2-1-3-5-17-13/h6-7,9,13,17H,1-5,8H2.
What are the key properties of 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone?
1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone has a molecular weight of 314.20 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(3-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 116582543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).