2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine

C13H18F3N — CID 166957073

IUPAC2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine
SMILESC/C=C\C(=C/C=C/C(F)(F)F)CC1CCCN1
InChIInChI=1S/C13H18F3N/c1-2-5-11(6-3-8-13(14,15)16)10-12-7-4-9-17-12/h2-3,5-6,8,12,17H,4,7,9-10H2,1H3/b5-2-,8-3+,11-6+
InChIKeyLYCFYVGKXPVWNR-RZMNYDGKSA-N
MW245.29 g/mol
LogP3.75
Rot. Bonds4

About 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine

2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine (PubChem CID 166957073) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine
PubChem CID166957073
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine
SMILESC/C=C\C(=C/C=C/C(F)(F)F)CC1CCCN1
InChIInChI=1S/C13H18F3N/c1-2-5-11(6-3-8-13(14,15)16)10-12-7-4-9-17-12/h2-3,5-6,8,12,17H,4,7,9-10H2,1H3/b5-2-,8-3+,11-6+
InChIKeyLYCFYVGKXPVWNR-RZMNYDGKSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
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 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine?
The IUPAC name of 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine (CID 166957073) is 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine.
What is the SMILES notation for 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine?
The canonical SMILES for 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine is C/C=C\C(=C/C=C/C(F)(F)F)CC1CCCN1.
What is the InChIKey of 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine?
The InChIKey is LYCFYVGKXPVWNR-RZMNYDGKSA-N. The full InChI is InChI=1S/C13H18F3N/c1-2-5-11(6-3-8-13(14,15)16)10-12-7-4-9-17-12/h2-3,5-6,8,12,17H,4,7,9-10H2,1H3/b5-2-,8-3+,11-6+.
What are the key properties of 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine?
2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine has a molecular weight of 245.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-6,6,6-trifluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrrolidine is sourced from PubChem (CID 166957073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).