1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine

C13H21F2N — CID 139317991

IUPAC1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
SMILESCC/C(=C\C=C(C)C)CN1CCC(F)(F)C1
InChIInChI=1S/C13H21F2N/c1-4-12(6-5-11(2)3)9-16-8-7-13(14,15)10-16/h5-6H,4,7-10H2,1-3H3/b12-6+
InChIKeyYSSVXJVZDIORMI-WUXMJOGZSA-N
MW229.31 g/mol
LogP3.63
Rot. Bonds4

About 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine

1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine (PubChem CID 139317991) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
PubChem CID139317991
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
SMILESCC/C(=C\C=C(C)C)CN1CCC(F)(F)C1
InChIInChI=1S/C13H21F2N/c1-4-12(6-5-11(2)3)9-16-8-7-13(14,15)10-16/h5-6H,4,7-10H2,1-3H3/b12-6+
InChIKeyYSSVXJVZDIORMI-WUXMJOGZSA-N
XLogP3.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.63
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-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine (CID 139317991) is 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine is CC/C(=C\C=C(C)C)CN1CCC(F)(F)C1.
What is the InChIKey of 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine?
The InChIKey is YSSVXJVZDIORMI-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H21F2N/c1-4-12(6-5-11(2)3)9-16-8-7-13(14,15)10-16/h5-6H,4,7-10H2,1-3H3/b12-6+.
What are the key properties of 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine?
1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine has a molecular weight of 229.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 139317991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).