N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine

C22H32FN — CID 135228890

IUPACN-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine
SMILESC=C(CC(C)C1C(F)=CC=CC1/C(C)=C/N=C/C)C1CCCCC1
InChIInChI=1S/C22H32FN/c1-5-24-15-18(4)20-12-9-13-21(23)22(20)17(3)14-16(2)19-10-7-6-8-11-19/h5,9,12-13,15,17,19-20,22H,2,6-8,10-11,14H2,1,3-4H3/b18-15+,24-5+
InChIKeyAQKWZJNEUFTPFC-KRAWKCRHSA-N
MW329.50 g/mol
LogP6.80
Rot. Bonds6

About N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine

N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine (PubChem CID 135228890) has the molecular formula C22H32FN and a molecular weight of 329.50 g/mol. Its IUPAC name is N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine
PubChem CID135228890
Molecular FormulaC22H32FN
Molecular Weight329.50 g/mol
Exact Mass329.25
IUPAC NameN-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine
SMILESC=C(CC(C)C1C(F)=CC=CC1/C(C)=C/N=C/C)C1CCCCC1
InChIInChI=1S/C22H32FN/c1-5-24-15-18(4)20-12-9-13-21(23)22(20)17(3)14-16(2)19-10-7-6-8-11-19/h5,9,12-13,15,17,19-20,22H,2,6-8,10-11,14H2,1,3-4H3/b18-15+,24-5+
InChIKeyAQKWZJNEUFTPFC-KRAWKCRHSA-N
XLogP6.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.50
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine?
The IUPAC name of N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine (CID 135228890) is N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine.
What is the SMILES notation for N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine?
The canonical SMILES for N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine is C=C(CC(C)C1C(F)=CC=CC1/C(C)=C/N=C/C)C1CCCCC1.
What is the InChIKey of N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine?
The InChIKey is AQKWZJNEUFTPFC-KRAWKCRHSA-N. The full InChI is InChI=1S/C22H32FN/c1-5-24-15-18(4)20-12-9-13-21(23)22(20)17(3)14-16(2)19-10-7-6-8-11-19/h5,9,12-13,15,17,19-20,22H,2,6-8,10-11,14H2,1,3-4H3/b18-15+,24-5+.
What are the key properties of N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine?
N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine has a molecular weight of 329.50 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[6-(4-cyclohexylpent-4-en-2-yl)-5-fluorocyclohexa-2,4-dien-1-yl]prop-1-enyl]ethanimine is sourced from PubChem (CID 135228890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).