(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine

C18H29F2N3 — CID 176561560

IUPAC(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCN(C)C2(CC2)C1
InChIInChI=1S/C18H29F2N3/c1-4-6-7-8-14(17(19)20)16(15(21)5-2)23-12-11-22(3)18(13-23)9-10-18/h5,7-8,17H,4,6,9-13,21H2,1-3H3/b8-7+,15-5+,16-14-
InChIKeyFREBJHHAMGHNEM-RZZGUHTRSA-N
MW325.45 g/mol
LogP3.50
Rot. Bonds6

About (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine

(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine (PubChem CID 176561560) has the molecular formula C18H29F2N3 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine
PubChem CID176561560
Molecular FormulaC18H29F2N3
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCN(C)C2(CC2)C1
InChIInChI=1S/C18H29F2N3/c1-4-6-7-8-14(17(19)20)16(15(21)5-2)23-12-11-22(3)18(13-23)9-10-18/h5,7-8,17H,4,6,9-13,21H2,1-3H3/b8-7+,15-5+,16-14-
InChIKeyFREBJHHAMGHNEM-RZZGUHTRSA-N
XLogP3.50
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
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 (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine (CID 176561560) is (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine is C/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCN(C)C2(CC2)C1.
What is the InChIKey of (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine?
The InChIKey is FREBJHHAMGHNEM-RZZGUHTRSA-N. The full InChI is InChI=1S/C18H29F2N3/c1-4-6-7-8-14(17(19)20)16(15(21)5-2)23-12-11-22(3)18(13-23)9-10-18/h5,7-8,17H,4,6,9-13,21H2,1-3H3/b8-7+,15-5+,16-14-.
What are the key properties of (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine?
(2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine has a molecular weight of 325.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-5-(difluoromethyl)-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)deca-2,4,6-trien-3-amine is sourced from PubChem (CID 176561560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).