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

C13H16FNO2 — CID 116604489

IUPAC1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
SMILESNC1(C(=O)Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C13H16FNO2/c14-11-3-1-2-10(8-11)9-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2
InChIKeyVSGSJONCEKBTQZ-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.45
Rot. Bonds3

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

1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 116604489) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
PubChem CID116604489
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
SMILESNC1(C(=O)Cc2cccc(F)c2)CCOCC1
InChIInChI=1S/C13H16FNO2/c14-11-3-1-2-10(8-11)9-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2
InChIKeyVSGSJONCEKBTQZ-UHFFFAOYSA-N
XLogP1.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminocyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116558669
1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
CID 116604564
(4-aminooxan-4-yl)-(3-fluorophenyl)methanone
CID 116604684
N-[4-(chloromethyl)oxan-4-yl]-2-(3-fluorophenyl)acetamide
CID 106300669
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
3-amino-N-cyclopropyl-N-[(3-fluorophenyl)methyl]oxolane-3-carboxamide
CID 64893161
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
2-(3-fluorophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 124679635
1-(1-aminocyclobutyl)-2-(3-methylphenyl)ethanone
CID 116598493
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
1-(4-aminooxan-4-yl)-4-phenylbutan-1-one
CID 116604543

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone (CID 116604489) is 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone is NC1(C(=O)Cc2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is VSGSJONCEKBTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-11-3-1-2-10(8-11)9-12(16)13(15)4-6-17-7-5-13/h1-3,8H,4-7,9,15H2.
What are the key properties of 1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone?
1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 237.27 g/mol, XLogP of 1.45, 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-fluorophenyl)ethanone is sourced from PubChem (CID 116604489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).