2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene

C27H36FNS — CID 144794808

About 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene

2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 144794808) has the molecular formula C27H36FNS and a molecular weight of 425.66 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

• Compound Name: 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene
• PubChem CID: 144794808
• Molecular Formula: C27H36FNS
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.26
• IUPAC Name: 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene
• SMILES: C=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc2c(c1)CCC(C)(F)CC2
• InChI: InChI=1S/C15H19FS.C12H17N/c1-11(17-3)13-5-4-12-6-8-15(2,16)9-7-14(12)10-13;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h4-5,10H,1,6-9H2,2-3H3;6-7H,1,5,13H2,2-4H3
• InChIKey: QTOPADFLTMRHLF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene?

The IUPAC name of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene (CID 144794808) is 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene.

What is the SMILES notation for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene?

The canonical SMILES for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene is C=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc2c(c1)CCC(C)(F)CC2.

What is the InChIKey of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene?

The InChIKey is QTOPADFLTMRHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FS.C12H17N/c1-11(17-3)13-5-4-12-6-8-15(2,16)9-7-14(12)10-13;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h4-5,10H,1,6-9H2,2-3H3;6-7H,1,5,13H2,2-4H3.

What are the key properties of 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene?

2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 425.66 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-4-(2-methylprop-2-enyl)aniline;7-fluoro-7-methyl-3-(1-methylsulfanylethenyl)-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 144794808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).