(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine

C19H26F2N2 — CID 130242712

IUPAC(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
SMILESC=C(C1=CC2CCCC=C2NC1)/C(N)=C\[C@H](C)/C=C(\C)C(F)F
InChIInChI=1S/C19H26F2N2/c1-12(8-13(2)19(20)21)9-17(22)14(3)16-10-15-6-4-5-7-18(15)23-11-16/h7-10,12,15,19,23H,3-6,11,22H2,1-2H3/b13-8+,17-9+/t12-,15?/m1/s1
InChIKeyXSMNPXITUCGVBH-OZNOGRNISA-N
MW320.43 g/mol
LogP4.45
Rot. Bonds5

About (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine

(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine (PubChem CID 130242712) has the molecular formula C19H26F2N2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
PubChem CID130242712
Molecular FormulaC19H26F2N2
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
SMILESC=C(C1=CC2CCCC=C2NC1)/C(N)=C\[C@H](C)/C=C(\C)C(F)F
InChIInChI=1S/C19H26F2N2/c1-12(8-13(2)19(20)21)9-17(22)14(3)16-10-15-6-4-5-7-18(15)23-11-16/h7-10,12,15,19,23H,3-6,11,22H2,1-2H3/b13-8+,17-9+/t12-,15?/m1/s1
InChIKeyXSMNPXITUCGVBH-OZNOGRNISA-N
XLogP4.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine?
The IUPAC name of (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine (CID 130242712) is (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine.
What is the SMILES notation for (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine?
The canonical SMILES for (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine is C=C(C1=CC2CCCC=C2NC1)/C(N)=C\[C@H](C)/C=C(\C)C(F)F.
What is the InChIKey of (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine?
The InChIKey is XSMNPXITUCGVBH-OZNOGRNISA-N. The full InChI is InChI=1S/C19H26F2N2/c1-12(8-13(2)19(20)21)9-17(22)14(3)16-10-15-6-4-5-7-18(15)23-11-16/h7-10,12,15,19,23H,3-6,11,22H2,1-2H3/b13-8+,17-9+/t12-,15?/m1/s1.
What are the key properties of (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine?
(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine has a molecular weight of 320.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine is sourced from PubChem (CID 130242712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).