azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone

C13H14BrF2NO — CID 106944074

IUPACazepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CCCCCN1
InChIInChI=1S/C13H14BrF2NO/c14-8-5-6-9(15)11(12(8)16)13(18)10-4-2-1-3-7-17-10/h5-6,10,17H,1-4,7H2
InChIKeyDFQUCNGCBWEWFV-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.44
Rot. Bonds2

About azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone

azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone (PubChem CID 106944074) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone.

Molecular Properties

Compound Nameazepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
PubChem CID106944074
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Nameazepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CCCCCN1
InChIInChI=1S/C13H14BrF2NO/c14-8-5-6-9(15)11(12(8)16)13(18)10-4-2-1-3-7-17-10/h5-6,10,17H,1-4,7H2
InChIKeyDFQUCNGCBWEWFV-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 106944119
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 106941683
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpiperidine-2-carboxamide;hydrochloride
CID 119312649
(2,6-dimethoxyphenyl)-piperidin-2-ylmethanone
CID 116811452
(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
CID 106941806
phenyl(piperidin-2-yl)methanone
CID 19772085
(2-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 89281976
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone?
The IUPAC name of azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone (CID 106944074) is azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone.
What is the SMILES notation for azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone?
The canonical SMILES for azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone is O=C(c1c(F)ccc(Br)c1F)C1CCCCCN1.
What is the InChIKey of azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone?
The InChIKey is DFQUCNGCBWEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c14-8-5-6-9(15)11(12(8)16)13(18)10-4-2-1-3-7-17-10/h5-6,10,17H,1-4,7H2.
What are the key properties of azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone?
azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone has a molecular weight of 318.16 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone is sourced from PubChem (CID 106944074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).