(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile

C9H8FN3 — CID 167171480

IUPAC(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile
SMILESC=C(F)/C(N)=C\C(C#N)=C(/C)C#N
InChIInChI=1S/C9H8FN3/c1-6(4-11)8(5-12)3-9(13)7(2)10/h3H,2,13H2,1H3/b8-6-,9-3+
InChIKeyFZCIZDODZRKLIS-FTYJLKAESA-N
MW177.18 g/mol
LogP1.68
Rot. Bonds2

About (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile

(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile (PubChem CID 167171480) has the molecular formula C9H8FN3 and a molecular weight of 177.18 g/mol. Its IUPAC name is (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile
PubChem CID167171480
Molecular FormulaC9H8FN3
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile
SMILESC=C(F)/C(N)=C\C(C#N)=C(/C)C#N
InChIInChI=1S/C9H8FN3/c1-6(4-11)8(5-12)3-9(13)7(2)10/h3H,2,13H2,1H3/b8-6-,9-3+
InChIKeyFZCIZDODZRKLIS-FTYJLKAESA-N
XLogP1.68
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile?
The IUPAC name of (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile (CID 167171480) is (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile.
What is the SMILES notation for (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile?
The canonical SMILES for (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile is C=C(F)/C(N)=C\C(C#N)=C(/C)C#N.
What is the InChIKey of (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile?
The InChIKey is FZCIZDODZRKLIS-FTYJLKAESA-N. The full InChI is InChI=1S/C9H8FN3/c1-6(4-11)8(5-12)3-9(13)7(2)10/h3H,2,13H2,1H3/b8-6-,9-3+.
What are the key properties of (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile?
(Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile has a molecular weight of 177.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1E)-2-amino-3-fluorobuta-1,3-dienyl]-3-methylbut-2-enedinitrile is sourced from PubChem (CID 167171480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).