1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine

C17H24F3N3 — CID 129276977

IUPAC1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C(C(=C)C)=C(/C=C\C)N1CC(N)CC(C(F)(F)F)C1
InChIInChI=1S/C17H24F3N3/c1-5-7-15(16(12(3)4)22-8-6-2)23-10-13(17(18,19)20)9-14(21)11-23/h5-8,13-14H,2-3,9-11,21H2,1,4H3/b7-5+,16-15-,22-8+
InChIKeyJNSHFNXHCZOUBI-GFRMBTAMSA-N
MW327.39 g/mol
LogP3.82
Rot. Bonds5

About 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine

1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine (PubChem CID 129276977) has the molecular formula C17H24F3N3 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine.

Molecular Properties

Compound Name1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine
PubChem CID129276977
Molecular FormulaC17H24F3N3
Molecular Weight327.39 g/mol
Exact Mass327.19
IUPAC Name1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine
SMILESC=C/C=N/C(C(=C)C)=C(/C=C\C)N1CC(N)CC(C(F)(F)F)C1
InChIInChI=1S/C17H24F3N3/c1-5-7-15(16(12(3)4)22-8-6-2)23-10-13(17(18,19)20)9-14(21)11-23/h5-8,13-14H,2-3,9-11,21H2,1,4H3/b7-5+,16-15-,22-8+
InChIKeyJNSHFNXHCZOUBI-GFRMBTAMSA-N
XLogP3.82
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.82
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 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine?
The IUPAC name of 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine (CID 129276977) is 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine.
What is the SMILES notation for 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine?
The canonical SMILES for 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine is C=C/C=N/C(C(=C)C)=C(/C=C\C)N1CC(N)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine?
The InChIKey is JNSHFNXHCZOUBI-GFRMBTAMSA-N. The full InChI is InChI=1S/C17H24F3N3/c1-5-7-15(16(12(3)4)22-8-6-2)23-10-13(17(18,19)20)9-14(21)11-23/h5-8,13-14H,2-3,9-11,21H2,1,4H3/b7-5+,16-15-,22-8+.
What are the key properties of 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine?
1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine has a molecular weight of 327.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-2-methyl-3-(prop-2-enylideneamino)hepta-1,3,5-trien-4-yl]-5-(trifluoromethyl)piperidin-3-amine is sourced from PubChem (CID 129276977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).