4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C30H35BF3NO4 — CID 170594308

About 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 170594308) has the molecular formula C30H35BF3NO4 and a molecular weight of 541.42 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 170594308
• Molecular Formula: C30H35BF3NO4
• Molecular Weight: 541.42 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)F)c(C)c2F)cc1
• InChI: InChI=1S/C30H35BF3NO4/c1-19-26(28(33)34)24(31-38-29(2,3)30(4,5)39-31)16-25(27(19)32)35(17-20-8-12-22(36-6)13-9-20)18-21-10-14-23(37-7)15-11-21/h8-16,28H,17-18H2,1-7H3
• InChIKey: SGILUQNLKSBCFD-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 170594308) is 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)F)c(C)c2F)cc1.

What is the InChIKey of 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is SGILUQNLKSBCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BF3NO4/c1-19-26(28(33)34)24(31-38-29(2,3)30(4,5)39-31)16-25(27(19)32)35(17-20-8-12-22(36-6)13-9-20)18-21-10-14-23(37-7)15-11-21/h8-16,28H,17-18H2,1-7H3.

What are the key properties of 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 541.42 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 170594308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).