4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline

C19H20FN5 — CID 130424357

IUPAC4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(NCc3cn(CCF)nn3)cc2)cc1
InChIInChI=1S/C19H20FN5/c20-11-12-25-14-19(23-24-25)13-22-18-9-5-16(6-10-18)2-1-15-3-7-17(21)8-4-15/h1-10,14,22H,11-13,21H2/b2-1+
InChIKeyWHCIKHLCKSLSPB-OWOJBTEDSA-N
MW337.40 g/mol
LogP3.61
Rot. Bonds7

About 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline

4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline (PubChem CID 130424357) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline
PubChem CID130424357
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(NCc3cn(CCF)nn3)cc2)cc1
InChIInChI=1S/C19H20FN5/c20-11-12-25-14-19(23-24-25)13-22-18-9-5-16(6-10-18)2-1-15-3-7-17(21)8-4-15/h1-10,14,22H,11-13,21H2/b2-1+
InChIKeyWHCIKHLCKSLSPB-OWOJBTEDSA-N
XLogP3.61
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline (CID 130424357) is 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc(NCc3cn(CCF)nn3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline?
The InChIKey is WHCIKHLCKSLSPB-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H20FN5/c20-11-12-25-14-19(23-24-25)13-22-18-9-5-16(6-10-18)2-1-15-3-7-17(21)8-4-15/h1-10,14,22H,11-13,21H2/b2-1+.
What are the key properties of 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline?
4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline has a molecular weight of 337.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[[1-(2-fluoroethyl)triazol-4-yl]methylamino]phenyl]ethenyl]aniline is sourced from PubChem (CID 130424357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).