6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine

C29H36F2N2 — CID 138658444

About 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine

6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine (PubChem CID 138658444) has the molecular formula C29H36F2N2 and a molecular weight of 450.62 g/mol. Its IUPAC name is 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine.

Molecular Properties

• Compound Name: 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine
• PubChem CID: 138658444
• Molecular Formula: C29H36F2N2
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.28
• IUPAC Name: 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine
• SMILES: C=C(C)C1=CC2=C3C(=C)c4c(C)c(N)cc(/C(C)=N/CCC(C)(F)F)c4CC3CC(CC)C12
• InChI: InChI=1S/C29H36F2N2/c1-8-19-11-20-12-23-22(18(6)33-10-9-29(7,30)31)14-25(32)16(4)26(23)17(5)27(20)24-13-21(15(2)3)28(19)24/h13-14,19-20,28H,2,5,8-12,32H2,1,3-4,6-7H3/b33-18+
• InChIKey: ZCOVUEKSWYYLRM-DPNNOFEESA-N
• XLogP: 7.48
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine?

The IUPAC name of 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine (CID 138658444) is 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine.

What is the SMILES notation for 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine?

The canonical SMILES for 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine is C=C(C)C1=CC2=C3C(=C)c4c(C)c(N)cc(/C(C)=N/CCC(C)(F)F)c4CC3CC(CC)C12.

What is the InChIKey of 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine?

The InChIKey is ZCOVUEKSWYYLRM-DPNNOFEESA-N. The full InChI is InChI=1S/C29H36F2N2/c1-8-19-11-20-12-23-22(18(6)33-10-9-29(7,30)31)14-25(32)16(4)26(23)17(5)27(20)24-13-21(15(2)3)28(19)24/h13-14,19-20,28H,2,5,8-12,32H2,1,3-4,6-7H3/b33-18+.

What are the key properties of 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine?

6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine has a molecular weight of 450.62 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[N-(3,3-difluorobutyl)-C-methylcarbonimidoyl]-3-ethyl-9-methyl-10-methylidene-2-prop-1-en-2-yl-3,4,4a,5-tetrahydro-2aH-cyclobuta[a]anthracen-8-amine is sourced from PubChem (CID 138658444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).