1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine

C12H18FN — CID 171541483

IUPAC1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)C1(C)CCN(F)C1
InChIInChI=1S/C12H18FN/c1-4-6-7-11(5-2)12(3)8-9-14(13)10-12/h4-7H,2,8-10H2,1,3H3/b6-4-,11-7+
InChIKeyGJFIDQWYVZSINA-WXVRQDIQSA-N
MW195.28 g/mol
LogP3.27
Rot. Bonds3

About 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine

1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine (PubChem CID 171541483) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine
PubChem CID171541483
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine
SMILESC=C/C(=C\C=C/C)C1(C)CCN(F)C1
InChIInChI=1S/C12H18FN/c1-4-6-7-11(5-2)12(3)8-9-14(13)10-12/h4-7H,2,8-10H2,1,3H3/b6-4-,11-7+
InChIKeyGJFIDQWYVZSINA-WXVRQDIQSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine?
The IUPAC name of 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine (CID 171541483) is 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine is C=C/C(=C\C=C/C)C1(C)CCN(F)C1.
What is the InChIKey of 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine?
The InChIKey is GJFIDQWYVZSINA-WXVRQDIQSA-N. The full InChI is InChI=1S/C12H18FN/c1-4-6-7-11(5-2)12(3)8-9-14(13)10-12/h4-7H,2,8-10H2,1,3H3/b6-4-,11-7+.
What are the key properties of 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine?
1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylpyrrolidine is sourced from PubChem (CID 171541483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).