4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole

C12H16FN — CID 142825982

IUPAC4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
SMILESC/C=C(F)\C=C/C(C)C1=CN=C(C)C1
InChIInChI=1S/C12H16FN/c1-4-12(13)6-5-9(2)11-7-10(3)14-8-11/h4-6,8-9H,7H2,1-3H3/b6-5-,12-4+
InChIKeyRVGFQJFLEILICF-JWUPWDRQSA-N
MW193.26 g/mol
LogP3.80
Rot. Bonds3

About 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole

4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole (PubChem CID 142825982) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole.

Molecular Properties

Compound Name4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
PubChem CID142825982
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole
SMILESC/C=C(F)\C=C/C(C)C1=CN=C(C)C1
InChIInChI=1S/C12H16FN/c1-4-12(13)6-5-9(2)11-7-10(3)14-8-11/h4-6,8-9H,7H2,1-3H3/b6-5-,12-4+
InChIKeyRVGFQJFLEILICF-JWUPWDRQSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.80
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 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole?
The IUPAC name of 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole (CID 142825982) is 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole.
What is the SMILES notation for 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole?
The canonical SMILES for 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole is C/C=C(F)\C=C/C(C)C1=CN=C(C)C1.
What is the InChIKey of 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole?
The InChIKey is RVGFQJFLEILICF-JWUPWDRQSA-N. The full InChI is InChI=1S/C12H16FN/c1-4-12(13)6-5-9(2)11-7-10(3)14-8-11/h4-6,8-9H,7H2,1-3H3/b6-5-,12-4+.
What are the key properties of 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole?
4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole has a molecular weight of 193.26 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-2-methyl-3H-pyrrole is sourced from PubChem (CID 142825982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).