3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole

C17H32FN — CID 167199703

IUPAC3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole
SMILESCCCC1=C(C(C)C(C)C(CC)CCC)CN(F)C1
InChIInChI=1S/C17H32FN/c1-6-9-15(8-3)13(4)14(5)17-12-19(18)11-16(17)10-7-2/h13-15H,6-12H2,1-5H3
InChIKeyCYOFZIGCLCLFJS-UHFFFAOYSA-N
MW269.45 g/mol
LogP5.38
Rot. Bonds8

About 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole

3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole (PubChem CID 167199703) has the molecular formula C17H32FN and a molecular weight of 269.45 g/mol. Its IUPAC name is 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole
PubChem CID167199703
Molecular FormulaC17H32FN
Molecular Weight269.45 g/mol
Exact Mass269.25
IUPAC Name3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole
SMILESCCCC1=C(C(C)C(C)C(CC)CCC)CN(F)C1
InChIInChI=1S/C17H32FN/c1-6-9-15(8-3)13(4)14(5)17-12-19(18)11-16(17)10-7-2/h13-15H,6-12H2,1-5H3
InChIKeyCYOFZIGCLCLFJS-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole?
The IUPAC name of 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole (CID 167199703) is 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole?
The canonical SMILES for 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole is CCCC1=C(C(C)C(C)C(CC)CCC)CN(F)C1.
What is the InChIKey of 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole?
The InChIKey is CYOFZIGCLCLFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FN/c1-6-9-15(8-3)13(4)14(5)17-12-19(18)11-16(17)10-7-2/h13-15H,6-12H2,1-5H3.
What are the key properties of 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole?
3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole has a molecular weight of 269.45 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole is sourced from PubChem (CID 167199703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).