N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine

C33H49F2N — CID 21138620

IUPACN-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine
SMILESC=Nc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C
InChIInChI=1S/C33H49F2N/c1-23-18-31(19-24(2)33(23)36-3)22-30-14-12-29(13-15-30)21-28-10-8-27(9-11-28)20-26-6-4-25(5-7-26)16-17-32(34)35/h17-19,25-30H,3-16,20-22H2,1-2H3
InChIKeyCITYRTURGKHHDV-UHFFFAOYSA-N
MW497.76 g/mol
LogP10.55
Rot. Bonds9

About N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine

N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine (PubChem CID 21138620) has the molecular formula C33H49F2N and a molecular weight of 497.76 g/mol. Its IUPAC name is N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine.

Molecular Properties

Compound NameN-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine
PubChem CID21138620
Molecular FormulaC33H49F2N
Molecular Weight497.76 g/mol
Exact Mass497.38
IUPAC NameN-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine
SMILESC=Nc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C
InChIInChI=1S/C33H49F2N/c1-23-18-31(19-24(2)33(23)36-3)22-30-14-12-29(13-15-30)21-28-10-8-27(9-11-28)20-26-6-4-25(5-7-26)16-17-32(34)35/h17-19,25-30H,3-16,20-22H2,1-2H3
InChIKeyCITYRTURGKHHDV-UHFFFAOYSA-N
XLogP10.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine?
The IUPAC name of N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine (CID 21138620) is N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine.
What is the SMILES notation for N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine?
The canonical SMILES for N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine is C=Nc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C.
What is the InChIKey of N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine?
The InChIKey is CITYRTURGKHHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F2N/c1-23-18-31(19-24(2)33(23)36-3)22-30-14-12-29(13-15-30)21-28-10-8-27(9-11-28)20-26-6-4-25(5-7-26)16-17-32(34)35/h17-19,25-30H,3-16,20-22H2,1-2H3.
What are the key properties of N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine?
N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine has a molecular weight of 497.76 g/mol, XLogP of 10.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-2,6-dimethylphenyl]methanimine is sourced from PubChem (CID 21138620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).