3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine

C13H19F2N — CID 142482447

IUPAC3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)C
InChIInChI=1S/C13H19F2N/c1-5-11(10(3)4)12(6-2)16-8-7-13(14,15)9-16/h5-6,10H,1-2,7-9H2,3-4H3/b12-11-
InChIKeyAFNHKYSFCAZMDG-QXMHVHEDSA-N
MW227.30 g/mol
LogP3.61
Rot. Bonds4

About 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine

3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 142482447) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID142482447
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)C
InChIInChI=1S/C13H19F2N/c1-5-11(10(3)4)12(6-2)16-8-7-13(14,15)9-16/h5-6,10H,1-2,7-9H2,3-4H3/b12-11-
InChIKeyAFNHKYSFCAZMDG-QXMHVHEDSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.61
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 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine (CID 142482447) is 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(=C(\C=C)N1CCC(F)(F)C1)C(C)C.
What is the InChIKey of 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is AFNHKYSFCAZMDG-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H19F2N/c1-5-11(10(3)4)12(6-2)16-8-7-13(14,15)9-16/h5-6,10H,1-2,7-9H2,3-4H3/b12-11-.
What are the key properties of 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 227.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 142482447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).