4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

C23H27F7N2O2 — CID 87727902

About 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 87727902) has the molecular formula C23H27F7N2O2 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 87727902
• Molecular Formula: C23H27F7N2O2
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26F4N2.C2HF3O2/c1-26-18-7-9-19(10-8-18)27-14-17-13-16(15-5-3-2-4-6-15)11-12-20(17,22)21(23,24)25;3-2(4,5)1(6)7/h2-6,11-13,17-19,26-27H,7-10,14H2,1H3;(H,6,7)
• InChIKey: FLXAPNYOHMATIU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 87727902) is 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(F)(F)F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is FLXAPNYOHMATIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N2.C2HF3O2/c1-26-18-7-9-19(10-8-18)27-14-17-13-16(15-5-3-2-4-6-15)11-12-20(17,22)21(23,24)25;3-2(4,5)1(6)7/h2-6,11-13,17-19,26-27H,7-10,14H2,1H3;(H,6,7).

What are the key properties of 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 496.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).