4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline

C30H35BF3NO3 — CID 170594359

About 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline

4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline (PubChem CID 170594359) has the molecular formula C30H35BF3NO3 and a molecular weight of 525.42 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline
• PubChem CID: 170594359
• Molecular Formula: C30H35BF3NO3
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.27
• IUPAC Name: 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(B3OC(C)(C)C3(C)C)c(C(C)(F)F)cc2F)cc1
• InChI: InChI=1S/C30H35BF3NO3/c1-28(2)29(3,4)38-31(28)25-17-27(26(32)16-24(25)30(5,33)34)35(18-20-8-12-22(36-6)13-9-20)19-21-10-14-23(37-7)15-11-21/h8-17H,18-19H2,1-7H3
• InChIKey: PTWIZQLJTNYHND-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline (CID 170594359) is 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline.

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

The canonical SMILES for 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(B3OC(C)(C)C3(C)C)c(C(C)(F)F)cc2F)cc1.

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

The InChIKey is PTWIZQLJTNYHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BF3NO3/c1-28(2)29(3,4)38-31(28)25-17-27(26(32)16-24(25)30(5,33)34)35(18-20-8-12-22(36-6)13-9-20)19-21-10-14-23(37-7)15-11-21/h8-17H,18-19H2,1-7H3.

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

4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline has a molecular weight of 525.42 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-(3,3,4,4-tetramethyloxaboretan-2-yl)aniline is sourced from PubChem (CID 170594359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).