1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone

C15H20F2N2OS — CID 119436747

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
SMILESCC(N)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2OS/c1-10(18)14-4-2-3-7-19(14)15(20)9-21-11-5-6-12(16)13(17)8-11/h5-6,8,10,14H,2-4,7,9,18H2,1H3
InChIKeyALNLQDANGKLVFG-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone (PubChem CID 119436747) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
PubChem CID119436747
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
SMILESCC(N)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2OS/c1-10(18)14-4-2-3-7-19(14)15(20)9-21-11-5-6-12(16)13(17)8-11/h5-6,8,10,14H,2-4,7,9,18H2,1H3
InChIKeyALNLQDANGKLVFG-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119435336
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119435335
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119434426
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 119436456
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119435814
[2-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119436871
[2-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119436610
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119435232
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 119436666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone (CID 119436747) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone is CC(N)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
The InChIKey is ALNLQDANGKLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-10(18)14-4-2-3-7-19(14)15(20)9-21-11-5-6-12(16)13(17)8-11/h5-6,8,10,14H,2-4,7,9,18H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone has a molecular weight of 314.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 119436747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).