N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline

C26H30F6N2O3Si — CID 173094432

About N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline

N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline (PubChem CID 173094432) has the molecular formula C26H30F6N2O3Si and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

• Compound Name: N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
• PubChem CID: 173094432
• Molecular Formula: C26H30F6N2O3Si
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.19
• IUPAC Name: N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
• SMILES: CC(C)(C)[Si](C)(C)OC1=C(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)CCC(F)=C1F
• InChI: InChI=1S/C26H30F6N2O3Si/c1-26(2,3)38(4,5)37-23-19(10-9-18(27)22(23)28)34(15-16-7-6-12-33-14-16)17-8-11-20(35-24(29)30)21(13-17)36-25(31)32/h6-8,11-14,24-25H,9-10,15H2,1-5H3
• InChIKey: ZBPNHCIYPGZOFQ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 43.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	8.47
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 N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?

The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline (CID 173094432) is N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline.

What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?

The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline is CC(C)(C)[Si](C)(C)OC1=C(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)CCC(F)=C1F.

What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?

The InChIKey is ZBPNHCIYPGZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2O3Si/c1-26(2,3)38(4,5)37-23-19(10-9-18(27)22(23)28)34(15-16-7-6-12-33-14-16)17-8-11-20(35-24(29)30)21(13-17)36-25(31)32/h6-8,11-14,24-25H,9-10,15H2,1-5H3.

What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline?

N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 560.61 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 173094432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).