5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline

C16H24BrF4NOSi — CID 123861212

IUPAC5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](F)CN(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H24BrF4NOSi/c1-16(2,3)24(4,5)23-10-12(18)9-22(15(20)21)14-8-11(17)6-7-13(14)19/h6-8,12,15H,9-10H2,1-5H3/t12-/m0/s1
InChIKeyNLDDJRPCSROSJV-LBPRGKRZSA-N
MW430.36 g/mol
LogP5.98
Rot. Bonds7

About 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline

5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline (PubChem CID 123861212) has the molecular formula C16H24BrF4NOSi and a molecular weight of 430.36 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline
PubChem CID123861212
Molecular FormulaC16H24BrF4NOSi
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](F)CN(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C16H24BrF4NOSi/c1-16(2,3)24(4,5)23-10-12(18)9-22(15(20)21)14-8-11(17)6-7-13(14)19/h6-8,12,15H,9-10H2,1-5H3/t12-/m0/s1
InChIKeyNLDDJRPCSROSJV-LBPRGKRZSA-N
XLogP5.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline (CID 123861212) is 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline is CC(C)(C)[Si](C)(C)OC[C@@H](F)CN(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline?
The InChIKey is NLDDJRPCSROSJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24BrF4NOSi/c1-16(2,3)24(4,5)23-10-12(18)9-22(15(20)21)14-8-11(17)6-7-13(14)19/h6-8,12,15H,9-10H2,1-5H3/t12-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline?
5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline has a molecular weight of 430.36 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoropropyl]-N-(difluoromethyl)-2-fluoroaniline is sourced from PubChem (CID 123861212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).