3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile

C13H15FN2 — CID 104586887

IUPAC3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile
SMILESCC(CC#N)NC/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2/c1-11(8-9-15)16-10-2-3-12-4-6-13(14)7-5-12/h2-7,11,16H,8,10H2,1H3/b3-2+
InChIKeyMLMBJPZHKYIHSU-NSCUHMNNSA-N
MW218.28 g/mol
LogP2.73
Rot. Bonds5

About 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile

3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile (PubChem CID 104586887) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile
PubChem CID104586887
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile
SMILESCC(CC#N)NC/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H15FN2/c1-11(8-9-15)16-10-2-3-12-4-6-13(14)7-5-12/h2-7,11,16H,8,10H2,1H3/b3-2+
InChIKeyMLMBJPZHKYIHSU-NSCUHMNNSA-N
XLogP2.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile?
The IUPAC name of 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile (CID 104586887) is 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile.
What is the SMILES notation for 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile?
The canonical SMILES for 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile is CC(CC#N)NC/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile?
The InChIKey is MLMBJPZHKYIHSU-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15FN2/c1-11(8-9-15)16-10-2-3-12-4-6-13(14)7-5-12/h2-7,11,16H,8,10H2,1H3/b3-2+.
What are the key properties of 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile?
3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile has a molecular weight of 218.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butanenitrile is sourced from PubChem (CID 104586887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).