N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline

C22H29F4NO3Si — CID 68547693

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline
SMILESCC(C)(C)[Si](C)(C)OCCN(c1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C22H29F4NO3Si/c1-22(2,3)31(4,5)28-14-13-27(16-9-7-6-8-10-16)17-11-12-18(29-20(23)24)19(15-17)30-21(25)26/h6-12,15,20-21H,13-14H2,1-5H3
InChIKeyFGLAVRKJQFCIAA-UHFFFAOYSA-N
MW459.56 g/mol
LogP7.05
Rot. Bonds10

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline (PubChem CID 68547693) has the molecular formula C22H29F4NO3Si and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline
PubChem CID68547693
Molecular FormulaC22H29F4NO3Si
Molecular Weight459.56 g/mol
Exact Mass459.19
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline
SMILESCC(C)(C)[Si](C)(C)OCCN(c1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C22H29F4NO3Si/c1-22(2,3)31(4,5)28-14-13-27(16-9-7-6-8-10-16)17-11-12-18(29-20(23)24)19(15-17)30-21(25)26/h6-12,15,20-21H,13-14H2,1-5H3
InChIKeyFGLAVRKJQFCIAA-UHFFFAOYSA-N
XLogP7.05
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline (CID 68547693) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline is CC(C)(C)[Si](C)(C)OCCN(c1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline?
The InChIKey is FGLAVRKJQFCIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4NO3Si/c1-22(2,3)31(4,5)28-14-13-27(16-9-7-6-8-10-16)17-11-12-18(29-20(23)24)19(15-17)30-21(25)26/h6-12,15,20-21H,13-14H2,1-5H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline has a molecular weight of 459.56 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline is sourced from PubChem (CID 68547693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).