3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane

C18H28F3N — CID 177326666

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane
SMILESC=C/C=C(\C=C/C)C1(C(F)(F)F)CCN(C(=C)C)C1.CCC
InChIInChI=1S/C15H20F3N.C3H8/c1-5-7-13(8-6-2)14(15(16,17)18)9-10-19(11-14)12(3)4;1-3-2/h5-8H,1,3,9-11H2,2,4H3;3H2,1-2H3/b8-6-,13-7+;
InChIKeyJFIXWZQYEYBSAI-KAERSQBLSA-N
MW315.42 g/mol
LogP5.88
Rot. Bonds4

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane (PubChem CID 177326666) has the molecular formula C18H28F3N and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane
PubChem CID177326666
Molecular FormulaC18H28F3N
Molecular Weight315.42 g/mol
Exact Mass315.22
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane
SMILESC=C/C=C(\C=C/C)C1(C(F)(F)F)CCN(C(=C)C)C1.CCC
InChIInChI=1S/C15H20F3N.C3H8/c1-5-7-13(8-6-2)14(15(16,17)18)9-10-19(11-14)12(3)4;1-3-2/h5-8H,1,3,9-11H2,2,4H3;3H2,1-2H3/b8-6-,13-7+;
InChIKeyJFIXWZQYEYBSAI-KAERSQBLSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane (CID 177326666) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane is C=C/C=C(\C=C/C)C1(C(F)(F)F)CCN(C(=C)C)C1.CCC.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane?
The InChIKey is JFIXWZQYEYBSAI-KAERSQBLSA-N. The full InChI is InChI=1S/C15H20F3N.C3H8/c1-5-7-13(8-6-2)14(15(16,17)18)9-10-19(11-14)12(3)4;1-3-2/h5-8H,1,3,9-11H2,2,4H3;3H2,1-2H3/b8-6-,13-7+;.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane has a molecular weight of 315.42 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-prop-1-en-2-yl-3-(trifluoromethyl)pyrrolidine;propane is sourced from PubChem (CID 177326666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).