4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline

C20H21FN2 — CID 11500527

IUPAC4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline
SMILESNc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1
InChIInChI=1S/C20H21FN2/c21-15-16-23-20-13-9-18(10-14-20)6-4-2-1-3-5-17-7-11-19(22)12-8-17/h1-14,23H,15-16,22H2/b2-1+,5-3+,6-4+
InChIKeyFVHZSWVKULWXON-CRQXNEITSA-N
MW308.40 g/mol
LogP4.93
Rot. Bonds7

About 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline

4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline (PubChem CID 11500527) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline.

Molecular Properties

Compound Name4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline
PubChem CID11500527
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline
SMILESNc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1
InChIInChI=1S/C20H21FN2/c21-15-16-23-20-13-9-18(10-14-20)6-4-2-1-3-5-17-7-11-19(22)12-8-17/h1-14,23H,15-16,22H2/b2-1+,5-3+,6-4+
InChIKeyFVHZSWVKULWXON-CRQXNEITSA-N
XLogP4.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline?
The IUPAC name of 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline (CID 11500527) is 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline.
What is the SMILES notation for 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline?
The canonical SMILES for 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline is Nc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1.
What is the InChIKey of 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline?
The InChIKey is FVHZSWVKULWXON-CRQXNEITSA-N. The full InChI is InChI=1S/C20H21FN2/c21-15-16-23-20-13-9-18(10-14-20)6-4-2-1-3-5-17-7-11-19(22)12-8-17/h1-14,23H,15-16,22H2/b2-1+,5-3+,6-4+.
What are the key properties of 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline?
4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline has a molecular weight of 308.40 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-6-[4-(2-fluoroethylamino)phenyl]hexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 11500527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).