4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline

C16H22BrFN2O2Si — CID 175386069

IUPAC4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c(Oc2ccc(N)cc2F)c1
InChIInChI=1S/C16H22BrFN2O2Si/c1-23(2,3)7-6-21-11-20-9-13(17)16(10-20)22-15-5-4-12(19)8-14(15)18/h4-5,8-10H,6-7,11,19H2,1-3H3
InChIKeyIKYHCRQGCDDGJH-UHFFFAOYSA-N
MW401.35 g/mol
LogP5.08
Rot. Bonds7

About 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline

4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline (PubChem CID 175386069) has the molecular formula C16H22BrFN2O2Si and a molecular weight of 401.35 g/mol. Its IUPAC name is 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline
PubChem CID175386069
Molecular FormulaC16H22BrFN2O2Si
Molecular Weight401.35 g/mol
Exact Mass400.06
IUPAC Name4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline
SMILESC[Si](C)(C)CCOCn1cc(Br)c(Oc2ccc(N)cc2F)c1
InChIInChI=1S/C16H22BrFN2O2Si/c1-23(2,3)7-6-21-11-20-9-13(17)16(10-20)22-15-5-4-12(19)8-14(15)18/h4-5,8-10H,6-7,11,19H2,1-3H3
InChIKeyIKYHCRQGCDDGJH-UHFFFAOYSA-N
XLogP5.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline?
The IUPAC name of 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline (CID 175386069) is 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline is C[Si](C)(C)CCOCn1cc(Br)c(Oc2ccc(N)cc2F)c1.
What is the InChIKey of 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline?
The InChIKey is IKYHCRQGCDDGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2Si/c1-23(2,3)7-6-21-11-20-9-13(17)16(10-20)22-15-5-4-12(19)8-14(15)18/h4-5,8-10H,6-7,11,19H2,1-3H3.
What are the key properties of 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline?
4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline has a molecular weight of 401.35 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 175386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).