4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole

C13H20FN — CID 146499188

IUPAC4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole
SMILESCCC(C)C1=C(/C=C(/C)C(C)F)CN=C1
InChIInChI=1S/C13H20FN/c1-5-9(2)13-8-15-7-12(13)6-10(3)11(4)14/h6,8-9,11H,5,7H2,1-4H3/b10-6-
InChIKeyIJIYUATWDIYCQH-POHAHGRESA-N
MW209.31 g/mol
LogP3.72
Rot. Bonds4

About 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole

4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole (PubChem CID 146499188) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole.

Molecular Properties

Compound Name4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole
PubChem CID146499188
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole
SMILESCCC(C)C1=C(/C=C(/C)C(C)F)CN=C1
InChIInChI=1S/C13H20FN/c1-5-9(2)13-8-15-7-12(13)6-10(3)11(4)14/h6,8-9,11H,5,7H2,1-4H3/b10-6-
InChIKeyIJIYUATWDIYCQH-POHAHGRESA-N
XLogP3.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole?
The IUPAC name of 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole (CID 146499188) is 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole.
What is the SMILES notation for 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole?
The canonical SMILES for 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole is CCC(C)C1=C(/C=C(/C)C(C)F)CN=C1.
What is the InChIKey of 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole?
The InChIKey is IJIYUATWDIYCQH-POHAHGRESA-N. The full InChI is InChI=1S/C13H20FN/c1-5-9(2)13-8-15-7-12(13)6-10(3)11(4)14/h6,8-9,11H,5,7H2,1-4H3/b10-6-.
What are the key properties of 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole?
4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole has a molecular weight of 209.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-[(Z)-3-fluoro-2-methylbut-1-enyl]-2H-pyrrole is sourced from PubChem (CID 146499188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).