1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine

C18H24F3N3 — CID 134189210

IUPAC1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
SMILESC=CC1=CC(C)=CN(/C(=C\C)C(=C)NCC(N)CC(F)(F)F)C1=C
InChIInChI=1S/C18H24F3N3/c1-6-15-8-12(3)11-24(14(15)5)17(7-2)13(4)23-10-16(22)9-18(19,20)21/h6-8,11,16,23H,1,4-5,9-10,22H2,2-3H3/b17-7-
InChIKeyZGVREVLBVIZQMF-IDUWFGFVSA-N
MW339.41 g/mol
LogP4.12
Rot. Bonds7

About 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine

1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine (PubChem CID 134189210) has the molecular formula C18H24F3N3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
PubChem CID134189210
Molecular FormulaC18H24F3N3
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
SMILESC=CC1=CC(C)=CN(/C(=C\C)C(=C)NCC(N)CC(F)(F)F)C1=C
InChIInChI=1S/C18H24F3N3/c1-6-15-8-12(3)11-24(14(15)5)17(7-2)13(4)23-10-16(22)9-18(19,20)21/h6-8,11,16,23H,1,4-5,9-10,22H2,2-3H3/b17-7-
InChIKeyZGVREVLBVIZQMF-IDUWFGFVSA-N
XLogP4.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine?
The IUPAC name of 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine (CID 134189210) is 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine.
What is the SMILES notation for 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine?
The canonical SMILES for 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine is C=CC1=CC(C)=CN(/C(=C\C)C(=C)NCC(N)CC(F)(F)F)C1=C.
What is the InChIKey of 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine?
The InChIKey is ZGVREVLBVIZQMF-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H24F3N3/c1-6-15-8-12(3)11-24(14(15)5)17(7-2)13(4)23-10-16(22)9-18(19,20)21/h6-8,11,16,23H,1,4-5,9-10,22H2,2-3H3/b17-7-.
What are the key properties of 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine?
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine has a molecular weight of 339.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine is sourced from PubChem (CID 134189210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).