N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine

C22H31FN2 — CID 145244191

IUPACN-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine
SMILESC=N/C=C(\C=C\CC)c1cc(C)c(/N=C(\CCC)CCCC)cc1F
InChIInChI=1S/C22H31FN2/c1-6-9-12-18(16-24-5)20-14-17(4)22(15-21(20)23)25-19(11-8-3)13-10-7-2/h9,12,14-16H,5-8,10-11,13H2,1-4H3/b12-9+,18-16+,25-19+
InChIKeyMAXRUZRZQVSMDJ-RCSSUEGESA-N
MW342.50 g/mol
LogP7.20
Rot. Bonds10

About N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine

N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine (PubChem CID 145244191) has the molecular formula C22H31FN2 and a molecular weight of 342.50 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine
PubChem CID145244191
Molecular FormulaC22H31FN2
Molecular Weight342.50 g/mol
Exact Mass342.25
IUPAC NameN-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine
SMILESC=N/C=C(\C=C\CC)c1cc(C)c(/N=C(\CCC)CCCC)cc1F
InChIInChI=1S/C22H31FN2/c1-6-9-12-18(16-24-5)20-14-17(4)22(15-21(20)23)25-19(11-8-3)13-10-7-2/h9,12,14-16H,5-8,10-11,13H2,1-4H3/b12-9+,18-16+,25-19+
InChIKeyMAXRUZRZQVSMDJ-RCSSUEGESA-N
XLogP7.20
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine?
The IUPAC name of N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine (CID 145244191) is N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine.
What is the SMILES notation for N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine?
The canonical SMILES for N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine is C=N/C=C(\C=C\CC)c1cc(C)c(/N=C(\CCC)CCCC)cc1F.
What is the InChIKey of N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine?
The InChIKey is MAXRUZRZQVSMDJ-RCSSUEGESA-N. The full InChI is InChI=1S/C22H31FN2/c1-6-9-12-18(16-24-5)20-14-17(4)22(15-21(20)23)25-19(11-8-3)13-10-7-2/h9,12,14-16H,5-8,10-11,13H2,1-4H3/b12-9+,18-16+,25-19+.
What are the key properties of N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine?
N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine has a molecular weight of 342.50 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine is sourced from PubChem (CID 145244191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).