3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane

C15H23FN2O2 — CID 143260919

IUPAC3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane
SMILESCC.CC/C(C)=N\N(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2.C2H6/c1-3-10(2)15-16(9-8-13(17)18)12-6-4-11(14)5-7-12;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10-;
InChIKeySXDVNJNDQZGWKT-AZJSCORLSA-N
MW282.36 g/mol
LogP3.92
Rot. Bonds6

About 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane

3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane (PubChem CID 143260919) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane.

Molecular Properties

Compound Name3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane
PubChem CID143260919
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane
SMILESCC.CC/C(C)=N\N(CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2.C2H6/c1-3-10(2)15-16(9-8-13(17)18)12-6-4-11(14)5-7-12;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10-;
InChIKeySXDVNJNDQZGWKT-AZJSCORLSA-N
XLogP3.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane?
The IUPAC name of 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane (CID 143260919) is 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane.
What is the SMILES notation for 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane?
The canonical SMILES for 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane is CC.CC/C(C)=N\N(CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane?
The InChIKey is SXDVNJNDQZGWKT-AZJSCORLSA-N. The full InChI is InChI=1S/C13H17FN2O2.C2H6/c1-3-10(2)15-16(9-8-13(17)18)12-6-4-11(14)5-7-12;1-2/h4-7H,3,8-9H2,1-2H3,(H,17,18);1-2H3/b15-10-;.
What are the key properties of 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane?
3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane has a molecular weight of 282.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(Z)-butan-2-ylideneamino]-4-fluoroanilino)propanoic acid;ethane is sourced from PubChem (CID 143260919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).