4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile

C13H15FN2 — CID 115777061

IUPAC4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CNCCCF)cc1
InChIInChI=1S/C13H15FN2/c14-8-2-10-16-9-1-3-12-4-6-13(11-15)7-5-12/h1,3-7,16H,2,8-10H2/b3-1+
InChIKeyYXDUDAFKOVXVJP-HNQUOIGGSA-N
MW218.28 g/mol
LogP2.52
Rot. Bonds6

About 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile

4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile (PubChem CID 115777061) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile
PubChem CID115777061
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/CNCCCF)cc1
InChIInChI=1S/C13H15FN2/c14-8-2-10-16-9-1-3-12-4-6-13(11-15)7-5-12/h1,3-7,16H,2,8-10H2/b3-1+
InChIKeyYXDUDAFKOVXVJP-HNQUOIGGSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.52
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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Related Compounds

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-5-cyanopent-1-enyl]benzonitrile
CID 162402483
N-[3-(4-fluorophenyl)prop-2-enyl]butan-1-amine
CID 171148379
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile
CID 103864292
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371
4-(4-hydroxyiminobut-1-enyl)benzonitrile
CID 174511420
4-[(E)-3-cyclopropylprop-1-enyl]benzonitrile
CID 150509370
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile (CID 115777061) is 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/CNCCCF)cc1.
What is the InChIKey of 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile?
The InChIKey is YXDUDAFKOVXVJP-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H15FN2/c14-8-2-10-16-9-1-3-12-4-6-13(11-15)7-5-12/h1,3-7,16H,2,8-10H2/b3-1+.
What are the key properties of 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile?
4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-fluoropropylamino)prop-1-enyl]benzonitrile is sourced from PubChem (CID 115777061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).