3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one

C14H24F2N2O — CID 171492766

IUPAC3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESC/C=C/C(F)(F)CNCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C14H24F2N2O/c1-3-7-14(15,16)11-17-8-4-13(19)18-9-5-12(2)6-10-18/h3,7,12,17H,4-6,8-11H2,1-2H3/b7-3+
InChIKeyPXEUHEVJFGFWTO-XVNBXDOJSA-N
MW274.35 g/mol
LogP2.44
Rot. Bonds6

About 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 171492766) has the molecular formula C14H24F2N2O and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID171492766
Molecular FormulaC14H24F2N2O
Molecular Weight274.35 g/mol
Exact Mass274.19
IUPAC Name3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESC/C=C/C(F)(F)CNCCC(=O)N1CCC(C)CC1
InChIInChI=1S/C14H24F2N2O/c1-3-7-14(15,16)11-17-8-4-13(19)18-9-5-12(2)6-10-18/h3,7,12,17H,4-6,8-11H2,1-2H3/b7-3+
InChIKeyPXEUHEVJFGFWTO-XVNBXDOJSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 171492766) is 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is C/C=C/C(F)(F)CNCCC(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is PXEUHEVJFGFWTO-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H24F2N2O/c1-3-7-14(15,16)11-17-8-4-13(19)18-9-5-12(2)6-10-18/h3,7,12,17H,4-6,8-11H2,1-2H3/b7-3+.
What are the key properties of 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 274.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 171492766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).