carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile

C13H13FN2O2 — CID 160563627

IUPACcarbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
SMILESCC/C(C#N)=C(/C)Nc1ccc(F)cc1.O=C=O
InChIInChI=1S/C12H13FN2.CO2/c1-3-10(8-14)9(2)15-12-6-4-11(13)5-7-12;2-1-3/h4-7,15H,3H2,1-2H3;/b10-9+;
InChIKeyQZQFBWVSFJRQBG-RRABGKBLSA-N
MW248.26 g/mol
LogP2.86
Rot. Bonds3

About carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile

carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile (PubChem CID 160563627) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile.

Molecular Properties

Compound Namecarbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
PubChem CID160563627
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namecarbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
SMILESCC/C(C#N)=C(/C)Nc1ccc(F)cc1.O=C=O
InChIInChI=1S/C12H13FN2.CO2/c1-3-10(8-14)9(2)15-12-6-4-11(13)5-7-12;2-1-3/h4-7,15H,3H2,1-2H3;/b10-9+;
InChIKeyQZQFBWVSFJRQBG-RRABGKBLSA-N
XLogP2.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
2-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 60778732
(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
CID 156877203
2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
CID 152757527
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
3-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 82112843
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
CID 3849818
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281
N-[4-[[2-(4-fluoroanilino)acetyl]amino]phenyl]propanamide
CID 54813242
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile?
The IUPAC name of carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile (CID 160563627) is carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile.
What is the SMILES notation for carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile?
The canonical SMILES for carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile is CC/C(C#N)=C(/C)Nc1ccc(F)cc1.O=C=O.
What is the InChIKey of carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile?
The InChIKey is QZQFBWVSFJRQBG-RRABGKBLSA-N. The full InChI is InChI=1S/C12H13FN2.CO2/c1-3-10(8-14)9(2)15-12-6-4-11(13)5-7-12;2-1-3/h4-7,15H,3H2,1-2H3;/b10-9+;.
What are the key properties of carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile?
carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile has a molecular weight of 248.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile is sourced from PubChem (CID 160563627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).