1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine

C16H26F3NOSi — CID 170776064

IUPAC1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine
SMILESCC(N)c1cccc(C(F)(F)CO[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C16H26F3NOSi/c1-11(20)12-8-7-9-13(14(12)17)16(18,19)10-21-22(5,6)15(2,3)4/h7-9,11H,10,20H2,1-6H3
InChIKeyDLNWWIQTLGHTGH-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.96
Rot. Bonds5

About 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine

1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine (PubChem CID 170776064) has the molecular formula C16H26F3NOSi and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine
PubChem CID170776064
Molecular FormulaC16H26F3NOSi
Molecular Weight333.47 g/mol
Exact Mass333.17
IUPAC Name1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine
SMILESCC(N)c1cccc(C(F)(F)CO[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C16H26F3NOSi/c1-11(20)12-8-7-9-13(14(12)17)16(18,19)10-21-22(5,6)15(2,3)4/h7-9,11H,10,20H2,1-6H3
InChIKeyDLNWWIQTLGHTGH-UHFFFAOYSA-N
XLogP4.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanamine;hydrochloride
CID 166147481
2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 138750754
5-[3-(1-aminoethyl)-2-fluorophenyl]-5,5-difluoropentan-1-ol
CID 166147556
CID 166073038
CID 166073038
(4R)-5-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5,5-difluoro-4-methylpentan-1-ol
CID 155479457
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
tert-butyl-[[2-fluoro-3-(2-methylpentan-2-yl)phenyl]methoxy]-dimethylsilane
CID 140891502
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 171242278
tert-butyl 2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylheptanoate
CID 174258582
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
tert-butyl-[2,2-difluoro-2-(1-oxidopyridin-1-ium-4-yl)ethoxy]-dimethylsilane
CID 59634007

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine?
The IUPAC name of 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine (CID 170776064) is 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine?
The canonical SMILES for 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine is CC(N)c1cccc(C(F)(F)CO[Si](C)(C)C(C)(C)C)c1F.
What is the InChIKey of 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine?
The InChIKey is DLNWWIQTLGHTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NOSi/c1-11(20)12-8-7-9-13(14(12)17)16(18,19)10-21-22(5,6)15(2,3)4/h7-9,11H,10,20H2,1-6H3.
What are the key properties of 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine?
1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine has a molecular weight of 333.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoroethyl]-2-fluorophenyl]ethanamine is sourced from PubChem (CID 170776064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).