1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone

C15H20F2N2O — CID 119594480

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
SMILESCC(N)C1CCCN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C15H20F2N2O/c1-11(18)12-6-5-9-19(10-12)14(20)15(16,17)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10,18H2,1H3
InChIKeyKXEFSHGHBALLKI-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.36
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone

1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone (PubChem CID 119594480) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
PubChem CID119594480
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
SMILESCC(N)C1CCCN(C(=O)C(F)(F)c2ccccc2)C1
InChIInChI=1S/C15H20F2N2O/c1-11(18)12-6-5-9-19(10-12)14(20)15(16,17)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10,18H2,1H3
InChIKeyKXEFSHGHBALLKI-UHFFFAOYSA-N
XLogP2.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
CID 119594274
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 119593580
1-[(3R)-3-aminopyrrolidin-1-yl]-2,2-difluoro-2-phenylethanone;hydrochloride
CID 119411013
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
[3-(1-aminoethyl)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119596794
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
2,2-difluoro-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119396581
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone (CID 119594480) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone is CC(N)C1CCCN(C(=O)C(F)(F)c2ccccc2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone?
The InChIKey is KXEFSHGHBALLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-11(18)12-6-5-9-19(10-12)14(20)15(16,17)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10,18H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone?
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone has a molecular weight of 282.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone is sourced from PubChem (CID 119594480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).