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

C15H20F2N2O — CID 124517338

IUPAC1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H20F2N2O/c1-10(18)12-3-2-6-19(9-12)15(20)8-11-4-5-13(16)14(17)7-11/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3/t10-,12-/m0/s1
InChIKeyCQLGQAKQCCXKCE-JQWIXIFHSA-N
MW282.33 g/mol
LogP2.09
Rot. Bonds3

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

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 124517338) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID124517338
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H20F2N2O/c1-10(18)12-3-2-6-19(9-12)15(20)8-11-4-5-13(16)14(17)7-11/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3/t10-,12-/m0/s1
InChIKeyCQLGQAKQCCXKCE-JQWIXIFHSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
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-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one;hydrochloride
CID 119595857

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 124517338) is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is C[C@H](N)[C@H]1CCCN(C(=O)Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is CQLGQAKQCCXKCE-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10(18)12-3-2-6-19(9-12)15(20)8-11-4-5-13(16)14(17)7-11/h4-5,7,10,12H,2-3,6,8-9,18H2,1H3/t10-,12-/m0/s1.
What are the key properties of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 282.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 124517338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).