2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile

C13H15FN2 — CID 170496128

IUPAC2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
SMILESCNCCC=Cc1ccc(CC#N)c(F)c1
InChIInChI=1S/C13H15FN2/c1-16-9-3-2-4-11-5-6-12(7-8-15)13(14)10-11/h2,4-6,10,16H,3,7,9H2,1H3
InChIKeyMZJXXIXFOIVYHS-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile

2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile (PubChem CID 170496128) has the molecular formula C13H15FN2 and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
PubChem CID170496128
Molecular FormulaC13H15FN2
Molecular Weight218.27 g/mol
Exact Mass218.12
IUPAC Name2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
SMILESCNCCC=Cc1ccc(CC#N)c(F)c1
InChIInChI=1S/C13H15FN2/c1-16-9-3-2-4-11-5-6-12(7-8-15)13(14)10-11/h2,4-6,10,16H,3,7,9H2,1H3
InChIKeyMZJXXIXFOIVYHS-UHFFFAOYSA-N
XLogP2.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile (CID 170496128) is 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile is CNCCC=Cc1ccc(CC#N)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile?
The InChIKey is MZJXXIXFOIVYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-16-9-3-2-4-11-5-6-12(7-8-15)13(14)10-11/h2,4-6,10,16H,3,7,9H2,1H3.
What are the key properties of 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile?
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile has a molecular weight of 218.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile is sourced from PubChem (CID 170496128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).