(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine

C25H32FN — CID 166877001

IUPAC(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C(/C)C(C)(C)C)NC(=C)Cc1ccc(/C(C=C)=C/C)cc1F
InChIInChI=1S/C25H32FN/c1-9-20(10-2)21-13-14-22(24(26)17-21)16-19(5)27-23(11-3)15-12-18(4)25(6,7)8/h9-15,17,27H,1,3,5,16H2,2,4,6-8H3/b18-12+,20-10+,23-15+
InChIKeyXGKJZQFDOSSDLD-HDPGBESRSA-N
MW365.54 g/mol
LogP7.12
Rot. Bonds8

About (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine

(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine (PubChem CID 166877001) has the molecular formula C25H32FN and a molecular weight of 365.54 g/mol. Its IUPAC name is (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine
PubChem CID166877001
Molecular FormulaC25H32FN
Molecular Weight365.54 g/mol
Exact Mass365.25
IUPAC Name(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C(/C)C(C)(C)C)NC(=C)Cc1ccc(/C(C=C)=C/C)cc1F
InChIInChI=1S/C25H32FN/c1-9-20(10-2)21-13-14-22(24(26)17-21)16-19(5)27-23(11-3)15-12-18(4)25(6,7)8/h9-15,17,27H,1,3,5,16H2,2,4,6-8H3/b18-12+,20-10+,23-15+
InChIKeyXGKJZQFDOSSDLD-HDPGBESRSA-N
XLogP7.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine (CID 166877001) is (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine is C=C/C(=C\C=C(/C)C(C)(C)C)NC(=C)Cc1ccc(/C(C=C)=C/C)cc1F.
What is the InChIKey of (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine?
The InChIKey is XGKJZQFDOSSDLD-HDPGBESRSA-N. The full InChI is InChI=1S/C25H32FN/c1-9-20(10-2)21-13-14-22(24(26)17-21)16-19(5)27-23(11-3)15-12-18(4)25(6,7)8/h9-15,17,27H,1,3,5,16H2,2,4,6-8H3/b18-12+,20-10+,23-15+.
What are the key properties of (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine?
(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine has a molecular weight of 365.54 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine is sourced from PubChem (CID 166877001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).