1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one

C9H14F2N2O — CID 176982001

IUPAC1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)CC1C(F)F
InChIInChI=1S/C9H14F2N2O/c1-2-8(14)13-4-3-6(12)5-7(13)9(10)11/h2,6-7,9H,1,3-5,12H2
InChIKeyMOCAKERGTMMKLO-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.76
Rot. Bonds2

About 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one

1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 176982001) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID176982001
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N)CC1C(F)F
InChIInChI=1S/C9H14F2N2O/c1-2-8(14)13-4-3-6(12)5-7(13)9(10)11/h2,6-7,9H,1,3-5,12H2
InChIKeyMOCAKERGTMMKLO-UHFFFAOYSA-N
XLogP0.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 176982001) is 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N)CC1C(F)F.
What is the InChIKey of 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MOCAKERGTMMKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-2-8(14)13-4-3-6(12)5-7(13)9(10)11/h2,6-7,9H,1,3-5,12H2.
What are the key properties of 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 204.22 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176982001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).