1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone

C13H15ClFNO2 — CID 103042654

IUPAC1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-7-9(1-2-11(10)15)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2
InChIKeyITANTAMGDBBQSH-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone

1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042654) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042654
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H15ClFNO2/c14-10-7-9(1-2-11(10)15)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2
InChIKeyITANTAMGDBBQSH-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042654) is 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone is NC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is ITANTAMGDBBQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-10-7-9(1-2-11(10)15)8-12(17)13(16)3-5-18-6-4-13/h1-2,7H,3-6,8,16H2.
What are the key properties of 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone?
1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 271.72 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).