1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione

C16H20F2N2O2 — CID 119467509

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
SMILESNCC1CCCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O2/c17-13-5-4-11(9-14(13)18)15(21)6-7-16(22)20-8-2-1-3-12(20)10-19/h4-5,9,12H,1-3,6-8,10,19H2
InChIKeyHOHRCFCUTAZFJT-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione

1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione (PubChem CID 119467509) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
PubChem CID119467509
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione
SMILESNCC1CCCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2N2O2/c17-13-5-4-11(9-14(13)18)15(21)6-7-16(22)20-8-2-1-3-12(20)10-19/h4-5,9,12H,1-3,6-8,10,19H2
InChIKeyHOHRCFCUTAZFJT-UHFFFAOYSA-N
XLogP2.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119468671
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 119633981
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 119632096
3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579536
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 119633596
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119435232
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione (CID 119467509) is 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione is NCC1CCCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione?
The InChIKey is HOHRCFCUTAZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c17-13-5-4-11(9-14(13)18)15(21)6-7-16(22)20-8-2-1-3-12(20)10-19/h4-5,9,12H,1-3,6-8,10,19H2.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione?
1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione has a molecular weight of 310.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-4-(3,4-difluorophenyl)butane-1,4-dione is sourced from PubChem (CID 119467509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).