2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine

C14H23F2N3 — CID 146360791

IUPAC2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine
SMILESC=C/C=C(\N=C(/C)C(F)F)C1CCN(CCN)CC1
InChIInChI=1S/C14H23F2N3/c1-3-4-13(18-11(2)14(15)16)12-5-8-19(9-6-12)10-7-17/h3-4,12,14H,1,5-10,17H2,2H3/b13-4-,18-11+
InChIKeyGXWGIKPLGUFMLB-QXJZXBMHSA-N
MW271.36 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine

2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine (PubChem CID 146360791) has the molecular formula C14H23F2N3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine
PubChem CID146360791
Molecular FormulaC14H23F2N3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine
SMILESC=C/C=C(\N=C(/C)C(F)F)C1CCN(CCN)CC1
InChIInChI=1S/C14H23F2N3/c1-3-4-13(18-11(2)14(15)16)12-5-8-19(9-6-12)10-7-17/h3-4,12,14H,1,5-10,17H2,2H3/b13-4-,18-11+
InChIKeyGXWGIKPLGUFMLB-QXJZXBMHSA-N
XLogP2.45
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine (CID 146360791) is 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine is C=C/C=C(\N=C(/C)C(F)F)C1CCN(CCN)CC1.
What is the InChIKey of 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine?
The InChIKey is GXWGIKPLGUFMLB-QXJZXBMHSA-N. The full InChI is InChI=1S/C14H23F2N3/c1-3-4-13(18-11(2)14(15)16)12-5-8-19(9-6-12)10-7-17/h3-4,12,14H,1,5-10,17H2,2H3/b13-4-,18-11+.
What are the key properties of 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine?
2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1Z)-1-(1,1-difluoropropan-2-ylideneamino)buta-1,3-dienyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 146360791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).