1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine

C13H18F3N — CID 143610972

IUPAC1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C\C(=C/C)C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H18F3N/c1-4-12(13(14,15)16)9-10(2)11(3)17-7-5-6-8-17/h4,9H,3,5-8H2,1-2H3/b10-9-,12-4+
InChIKeyPTTAYKCSYUAUFH-MMQHMWHNSA-N
MW245.29 g/mol
LogP4.05
Rot. Bonds3

About 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine

1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine (PubChem CID 143610972) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
PubChem CID143610972
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine
SMILESC=C(/C(C)=C\C(=C/C)C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H18F3N/c1-4-12(13(14,15)16)9-10(2)11(3)17-7-5-6-8-17/h4,9H,3,5-8H2,1-2H3/b10-9-,12-4+
InChIKeyPTTAYKCSYUAUFH-MMQHMWHNSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 54.05
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 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The IUPAC name of 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine (CID 143610972) is 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The canonical SMILES for 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine is C=C(/C(C)=C\C(=C/C)C(F)(F)F)N1CCCC1.
What is the InChIKey of 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
The InChIKey is PTTAYKCSYUAUFH-MMQHMWHNSA-N. The full InChI is InChI=1S/C13H18F3N/c1-4-12(13(14,15)16)9-10(2)11(3)17-7-5-6-8-17/h4,9H,3,5-8H2,1-2H3/b10-9-,12-4+.
What are the key properties of 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine?
1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine has a molecular weight of 245.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidine is sourced from PubChem (CID 143610972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).