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

C17H27F2N3 — CID 176561549

IUPAC(2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCNC2(CC2)C1
InChIInChI=1S/C17H27F2N3/c1-3-5-6-7-13(16(18)19)15(14(20)4-2)22-11-10-21-17(12-22)8-9-17/h4,6-7,16,21H,3,5,8-12,20H2,1-2H3/b7-6+,14-4+,15-13-
InChIKeyXYGKYRVNTHWLCI-OKDDPUQUSA-N
MW311.42 g/mol
LogP3.16
Rot. Bonds6

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

(2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine (PubChem CID 176561549) has the molecular formula C17H27F2N3 and a molecular weight of 311.42 g/mol. Its IUPAC name is (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine
PubChem CID176561549
Molecular FormulaC17H27F2N3
Molecular Weight311.42 g/mol
Exact Mass311.22
IUPAC Name(2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine
SMILESC/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCNC2(CC2)C1
InChIInChI=1S/C17H27F2N3/c1-3-5-6-7-13(16(18)19)15(14(20)4-2)22-11-10-21-17(12-22)8-9-17/h4,6-7,16,21H,3,5,8-12,20H2,1-2H3/b7-6+,14-4+,15-13-
InChIKeyXYGKYRVNTHWLCI-OKDDPUQUSA-N
XLogP3.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.16
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 (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine (CID 176561549) is (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine is C/C=C(N)\C(=C(/C=C/CCC)C(F)F)N1CCNC2(CC2)C1.
What is the InChIKey of (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine?
The InChIKey is XYGKYRVNTHWLCI-OKDDPUQUSA-N. The full InChI is InChI=1S/C17H27F2N3/c1-3-5-6-7-13(16(18)19)15(14(20)4-2)22-11-10-21-17(12-22)8-9-17/h4,6-7,16,21H,3,5,8-12,20H2,1-2H3/b7-6+,14-4+,15-13-.
What are the key properties of (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine?
(2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine has a molecular weight of 311.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-4-(4,7-diazaspiro[2.5]octan-7-yl)-5-(difluoromethyl)deca-2,4,6-trien-3-amine is sourced from PubChem (CID 176561549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).