N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline

C15H24BrF2NO2Si — CID 162535644

IUPACN-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline
SMILESCOc1ccc(NCC(F)(F)Br)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C15H24BrF2NO2Si/c1-14(2,3)22(5,6)21-13-9-11(20-4)7-8-12(13)19-10-15(16,17)18/h7-9,19H,10H2,1-6H3
InChIKeyKUBYMKGJUCRGAM-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.48
Rot. Bonds6

About N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline

N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline (PubChem CID 162535644) has the molecular formula C15H24BrF2NO2Si and a molecular weight of 396.35 g/mol. Its IUPAC name is N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline.

Molecular Properties

Compound NameN-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline
PubChem CID162535644
Molecular FormulaC15H24BrF2NO2Si
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC NameN-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline
SMILESCOc1ccc(NCC(F)(F)Br)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C15H24BrF2NO2Si/c1-14(2,3)22(5,6)21-13-9-11(20-4)7-8-12(13)19-10-15(16,17)18/h7-9,19H,10H2,1-6H3
InChIKeyKUBYMKGJUCRGAM-UHFFFAOYSA-N
XLogP5.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzaldehyde
CID 23165516
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4-dimethoxyphenyl)propan-1-one
CID 154718984
tert-butyl-(2-ethenyl-4-methoxyphenoxy)-dimethylsilane
CID 10945326
tert-butyl-dimethyl-(2,4,6-trimethoxyphenoxy)silane
CID 102281484
(2-bromo-3-fluoro-5-methoxyphenoxy)-tert-butyl-dimethylsilane
CID 167724287
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
[2-[(3-bromophenyl)methyl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane
CID 140869039
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
[[4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenyl]-methoxymethylidene]chromium
CID 154709445
(2E,6E,10Z)-12-[2-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 11826635
4-[tert-butyl(dimethyl)silyl]oxy-2-methoxyaniline
CID 167726664

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline?
The IUPAC name of N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline (CID 162535644) is N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline.
What is the SMILES notation for N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline?
The canonical SMILES for N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline is COc1ccc(NCC(F)(F)Br)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline?
The InChIKey is KUBYMKGJUCRGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrF2NO2Si/c1-14(2,3)22(5,6)21-13-9-11(20-4)7-8-12(13)19-10-15(16,17)18/h7-9,19H,10H2,1-6H3.
What are the key properties of N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline?
N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline has a molecular weight of 396.35 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,2-difluoroethyl)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyaniline is sourced from PubChem (CID 162535644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).