2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate

C9H9BrF3NO2S — CID 113227082

IUPAC2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Br)s1)OCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-4-14-8(15)16-5-9(11,12)13/h1-2H,3-5H2,(H,14,15)
InChIKeyVJGRKYMMMBUPAN-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.34
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate (PubChem CID 113227082) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate
PubChem CID113227082
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate
SMILESO=C(NCCc1ccc(Br)s1)OCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-4-14-8(15)16-5-9(11,12)13/h1-2H,3-5H2,(H,14,15)
InChIKeyVJGRKYMMMBUPAN-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl ((5-bromothiophen-2-yl)methyl)carbamate
CID 2779810
tert-Butyl (2-(5-bromothiophen-2-yl)ethyl)carbamate
CID 71819660
2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
CID 9450078
2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate
CID 45792051
2,2,2-trifluoroethyl N-[(5-methylthiophen-2-yl)methyl]carbamate
CID 45835091
1-[2-(5-Bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47140135
2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 61068661
2,2,2-trifluoroethyl N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61356884
2,2,2-trifluoroethyl N-[(5-bromothiophen-2-yl)methyl]carbamate
CID 61779605
2,2,2-trifluoroethyl N-(1-thiophen-2-ylpropan-2-yl)carbamate
CID 63222193
2,2,2-trifluoroethyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 64687363
2,2,2-trifluoroethyl N-[(5-bromothiophen-2-yl)methyl]-N-ethylcarbamate
CID 65173732

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate (CID 113227082) is 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate is O=C(NCCc1ccc(Br)s1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate?
The InChIKey is VJGRKYMMMBUPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-7-2-1-6(17-7)3-4-14-8(15)16-5-9(11,12)13/h1-2H,3-5H2,(H,14,15).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate has a molecular weight of 332.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(5-bromothiophen-2-yl)ethyl]carbamate is sourced from PubChem (CID 113227082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).