1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone

C22H23F2NO — CID 144965382

IUPAC1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone
SMILESC=CCc1ccc(C)c(/N=C(\C)CCc2ccc(F)c(C(C)=O)c2F)c1
InChIInChI=1S/C22H23F2NO/c1-5-6-17-9-7-14(2)20(13-17)25-15(3)8-10-18-11-12-19(23)21(16(4)26)22(18)24/h5,7,9,11-13H,1,6,8,10H2,2-4H3/b25-15+
InChIKeyFEQVXKOPYACOPL-MFKUBSTISA-N
MW355.43 g/mol
LogP5.93
Rot. Bonds7

About 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone

1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone (PubChem CID 144965382) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone
PubChem CID144965382
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone
SMILESC=CCc1ccc(C)c(/N=C(\C)CCc2ccc(F)c(C(C)=O)c2F)c1
InChIInChI=1S/C22H23F2NO/c1-5-6-17-9-7-14(2)20(13-17)25-15(3)8-10-18-11-12-19(23)21(16(4)26)22(18)24/h5,7,9,11-13H,1,6,8,10H2,2-4H3/b25-15+
InChIKeyFEQVXKOPYACOPL-MFKUBSTISA-N
XLogP5.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone?
The IUPAC name of 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone (CID 144965382) is 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone.
What is the SMILES notation for 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone?
The canonical SMILES for 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone is C=CCc1ccc(C)c(/N=C(\C)CCc2ccc(F)c(C(C)=O)c2F)c1.
What is the InChIKey of 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone?
The InChIKey is FEQVXKOPYACOPL-MFKUBSTISA-N. The full InChI is InChI=1S/C22H23F2NO/c1-5-6-17-9-7-14(2)20(13-17)25-15(3)8-10-18-11-12-19(23)21(16(4)26)22(18)24/h5,7,9,11-13H,1,6,8,10H2,2-4H3/b25-15+.
What are the key properties of 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone?
1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone has a molecular weight of 355.43 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-[3-(2-methyl-5-prop-2-enylphenyl)iminobutyl]phenyl]ethanone is sourced from PubChem (CID 144965382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).