N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide

C18H27ClF3NO2Si — CID 91753856

IUPACN-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide
SMILESCC(Cc1ccc(O[Si](C)(C)C)cc1)N(CCCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C18H27ClF3NO2Si/c1-14(23(12-6-5-11-19)17(24)18(20,21)22)13-15-7-9-16(10-8-15)25-26(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyKPLVESRMOBLKEH-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.24
Rot. Bonds9

About N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide

N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide (PubChem CID 91753856) has the molecular formula C18H27ClF3NO2Si and a molecular weight of 409.95 g/mol. Its IUPAC name is N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide
PubChem CID91753856
Molecular FormulaC18H27ClF3NO2Si
Molecular Weight409.95 g/mol
Exact Mass409.15
IUPAC NameN-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide
SMILESCC(Cc1ccc(O[Si](C)(C)C)cc1)N(CCCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C18H27ClF3NO2Si/c1-14(23(12-6-5-11-19)17(24)18(20,21)22)13-15-7-9-16(10-8-15)25-26(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3
InChIKeyKPLVESRMOBLKEH-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Hydroxyamphetamine, N-TFA-O-TMS
CID 6428504
Hydroxyclobenzorex N-TFA-O-TMS
CID 91747733
Hydroxybenzorex N-TFA-O-TMS
CID 91753852
Hydroxyephedrine N-TFA-bis-O-TMS
CID 91753853
2,2,2-trifluoro-N-methyl-N-[2-trimethylsilyloxy-2-(4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 91753854

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide?
The IUPAC name of N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide (CID 91753856) is N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide is CC(Cc1ccc(O[Si](C)(C)C)cc1)N(CCCCCl)C(=O)C(F)(F)F.
What is the InChIKey of N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide?
The InChIKey is KPLVESRMOBLKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF3NO2Si/c1-14(23(12-6-5-11-19)17(24)18(20,21)22)13-15-7-9-16(10-8-15)25-26(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3.
What are the key properties of N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide?
N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide has a molecular weight of 409.95 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-2,2,2-trifluoro-N-[1-(4-trimethylsilyloxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 91753856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).