2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone

C13H17FN2OS — CID 43303800

IUPAC2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1ccc(SCC(=O)N2CCCCC2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-11-8-10(15)4-5-12(11)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2
InChIKeyLWYAKVHBYRUJDJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.51
Rot. Bonds3

About 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone

2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 43303800) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID43303800
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1ccc(SCC(=O)N2CCCCC2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-11-8-10(15)4-5-12(11)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2
InChIKeyLWYAKVHBYRUJDJ-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-(2-amino-5-methylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 79142739
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
CID 81185010
2-(4-amino-2-bromophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 82841647
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(azocan-1-yl)ethanone
CID 43299913

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone (CID 43303800) is 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone is Nc1ccc(SCC(=O)N2CCCCC2)c(F)c1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is LWYAKVHBYRUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-11-8-10(15)4-5-12(11)18-9-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9,15H2.
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone?
2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 268.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 43303800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).