4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline

C21H26FNO — CID 45485177

IUPAC4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(OCCCCCCF)cc2)cc1
InChIInChI=1S/C21H26FNO/c1-23-20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)24-17-5-3-2-4-16-22/h6-15,23H,2-5,16-17H2,1H3/b7-6+
InChIKeySRAKOTPBRHFCNM-VOTSOKGWSA-N
MW327.44 g/mol
LogP5.81
Rot. Bonds10

About 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline

4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline (PubChem CID 45485177) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
PubChem CID45485177
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC Name4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline
SMILESCNc1ccc(/C=C/c2ccc(OCCCCCCF)cc2)cc1
InChIInChI=1S/C21H26FNO/c1-23-20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)24-17-5-3-2-4-16-22/h6-15,23H,2-5,16-17H2,1H3/b7-6+
InChIKeySRAKOTPBRHFCNM-VOTSOKGWSA-N
XLogP5.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline?
The IUPAC name of 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline (CID 45485177) is 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline.
What is the SMILES notation for 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline?
The canonical SMILES for 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline is CNc1ccc(/C=C/c2ccc(OCCCCCCF)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline?
The InChIKey is SRAKOTPBRHFCNM-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H26FNO/c1-23-20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)24-17-5-3-2-4-16-22/h6-15,23H,2-5,16-17H2,1H3/b7-6+.
What are the key properties of 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline?
4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline has a molecular weight of 327.44 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(6-fluorohexoxy)phenyl]ethenyl]-N-methylaniline is sourced from PubChem (CID 45485177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).