1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone

C14H16Cl2FNO — CID 55047678

IUPAC1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(C(Cl)c1c(F)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C14H16Cl2FNO/c15-10-6-5-7-11(17)12(10)13(16)14(19)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-9H2
InChIKeyJYMDRHWIEMLFJN-UHFFFAOYSA-N
MW304.19 g/mol
LogP4.16
Rot. Bonds2

About 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone

1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 55047678) has the molecular formula C14H16Cl2FNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID55047678
Molecular FormulaC14H16Cl2FNO
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
SMILESO=C(C(Cl)c1c(F)cccc1Cl)N1CCCCCC1
InChIInChI=1S/C14H16Cl2FNO/c15-10-6-5-7-11(17)12(10)13(16)14(19)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-9H2
InChIKeyJYMDRHWIEMLFJN-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone (CID 55047678) is 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone is O=C(C(Cl)c1c(F)cccc1Cl)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is JYMDRHWIEMLFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO/c15-10-6-5-7-11(17)12(10)13(16)14(19)18-8-3-1-2-4-9-18/h5-7,13H,1-4,8-9H2.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 304.19 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 55047678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).