4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline

C34H49F2N — CID 21138576

IUPAC4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline
SMILESC#CNc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C
InChIInChI=1S/C34H49F2N/c1-4-37-34-24(2)19-32(20-25(34)3)23-31-15-13-30(14-16-31)22-29-11-9-28(10-12-29)21-27-7-5-26(6-8-27)17-18-33(35)36/h1,18-20,26-31,37H,5-17,21-23H2,2-3H3
InChIKeyYLNAYFOSSFEYOA-UHFFFAOYSA-N
MW509.77 g/mol
LogP10.22
Rot. Bonds9

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

4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline (PubChem CID 21138576) has the molecular formula C34H49F2N and a molecular weight of 509.77 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline
PubChem CID21138576
Molecular FormulaC34H49F2N
Molecular Weight509.77 g/mol
Exact Mass509.38
IUPAC Name4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline
SMILESC#CNc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C
InChIInChI=1S/C34H49F2N/c1-4-37-34-24(2)19-32(20-25(34)3)23-31-15-13-30(14-16-31)22-29-11-9-28(10-12-29)21-27-7-5-26(6-8-27)17-18-33(35)36/h1,18-20,26-31,37H,5-17,21-23H2,2-3H3
InChIKeyYLNAYFOSSFEYOA-UHFFFAOYSA-N
XLogP10.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.77
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline?
The IUPAC name of 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline (CID 21138576) is 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline.
What is the SMILES notation for 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline?
The canonical SMILES for 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline is C#CNc1c(C)cc(CC2CCC(CC3CCC(CC4CCC(CC=C(F)F)CC4)CC3)CC2)cc1C.
What is the InChIKey of 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline?
The InChIKey is YLNAYFOSSFEYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F2N/c1-4-37-34-24(2)19-32(20-25(34)3)23-31-15-13-30(14-16-31)22-29-11-9-28(10-12-29)21-27-7-5-26(6-8-27)17-18-33(35)36/h1,18-20,26-31,37H,5-17,21-23H2,2-3H3.
What are the key properties of 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline?
4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline has a molecular weight of 509.77 g/mol, XLogP of 10.22, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[4-(3,3-difluoroprop-2-enyl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]-N-ethynyl-2,6-dimethylaniline is sourced from PubChem (CID 21138576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).