5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine

C19H28F3NO — CID 171496510

IUPAC5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1.CNC
InChIInChI=1S/C17H21F3O.C2H7N/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2;1-3-2/h6-8H,2,4-5,9-11H2,1,3H3;3H,1-2H3/b12-7+,14-8+;
InChIKeyKGAQHVGCNAJXLV-CJZTUVBTSA-N
MW343.43 g/mol
LogP5.13
Rot. Bonds5

About 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine

5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine (PubChem CID 171496510) has the molecular formula C19H28F3NO and a molecular weight of 343.43 g/mol. Its IUPAC name is 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine.

Molecular Properties

Compound Name5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine
PubChem CID171496510
Molecular FormulaC19H28F3NO
Molecular Weight343.43 g/mol
Exact Mass343.21
IUPAC Name5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine
SMILESC=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1.CNC
InChIInChI=1S/C17H21F3O.C2H7N/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2;1-3-2/h6-8H,2,4-5,9-11H2,1,3H3;3H,1-2H3/b12-7+,14-8+;
InChIKeyKGAQHVGCNAJXLV-CJZTUVBTSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine?
The IUPAC name of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine (CID 171496510) is 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine.
What is the SMILES notation for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine?
The canonical SMILES for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine is C=CC1=C(C(=C)/C(=C/C=C(\C)C(F)(F)F)CC)CCOC1.CNC.
What is the InChIKey of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine?
The InChIKey is KGAQHVGCNAJXLV-CJZTUVBTSA-N. The full InChI is InChI=1S/C17H21F3O.C2H7N/c1-5-14(8-7-12(3)17(18,19)20)13(4)16-9-10-21-11-15(16)6-2;1-3-2/h6-8H,2,4-5,9-11H2,1,3H3;3H,1-2H3/b12-7+,14-8+;.
What are the key properties of 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine?
5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine has a molecular weight of 343.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran;N-methylmethanamine is sourced from PubChem (CID 171496510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).