4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline

C18H19F2NO — CID 18521115

IUPAC4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline
SMILESCCCCOc1ccc(/C=C/c2cc(F)c(N)c(F)c2)cc1
InChIInChI=1S/C18H19F2NO/c1-2-3-10-22-15-8-6-13(7-9-15)4-5-14-11-16(19)18(21)17(20)12-14/h4-9,11-12H,2-3,10,21H2,1H3/b5-4+
InChIKeyKUGJGQKUJOYDRX-SNAWJCMRSA-N
MW303.35 g/mol
LogP4.90
Rot. Bonds6

About 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline

4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline (PubChem CID 18521115) has the molecular formula C18H19F2NO and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline
PubChem CID18521115
Molecular FormulaC18H19F2NO
Molecular Weight303.35 g/mol
Exact Mass303.14
IUPAC Name4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline
SMILESCCCCOc1ccc(/C=C/c2cc(F)c(N)c(F)c2)cc1
InChIInChI=1S/C18H19F2NO/c1-2-3-10-22-15-8-6-13(7-9-15)4-5-14-11-16(19)18(21)17(20)12-14/h4-9,11-12H,2-3,10,21H2,1H3/b5-4+
InChIKeyKUGJGQKUJOYDRX-SNAWJCMRSA-N
XLogP4.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)ethenyl]-2,6-difluoroaniline?
The IUPAC name of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline (CID 18521115) is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline?
The canonical SMILES for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline is CCCCOc1ccc(/C=C/c2cc(F)c(N)c(F)c2)cc1.
What is the InChIKey of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline?
The InChIKey is KUGJGQKUJOYDRX-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H19F2NO/c1-2-3-10-22-15-8-6-13(7-9-15)4-5-14-11-16(19)18(21)17(20)12-14/h4-9,11-12H,2-3,10,21H2,1H3/b5-4+.
What are the key properties of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline?
4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline has a molecular weight of 303.35 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-2,6-difluoroaniline is sourced from PubChem (CID 18521115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).