2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate

C9H9BrF3NO2S — CID 61068484

IUPAC2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)cs1)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c1-14(3-7-2-6(10)4-17-7)8(15)16-5-9(11,12)13/h2,4H,3,5H2,1H3
InChIKeyWUIWJEUXDRNPGC-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.64
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate

2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate (PubChem CID 61068484) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate
PubChem CID61068484
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)cs1)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c1-14(3-7-2-6(10)4-17-7)8(15)16-5-9(11,12)13/h2,4H,3,5H2,1H3
InChIKeyWUIWJEUXDRNPGC-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 46739291
Methyl 3-(((4-bromothiophen-2-yl)methyl)(methyl)amino)propanoate
CID 51086716
2,2,2-trifluoroethyl N-[(thiophen-2-yl)methyl]carbamate
CID 9450078
n-((4-Bromothiophen-2-yl)methyl)-2-methoxy-N-methylacetamide
CID 51082326
2,2,2-trifluoroethyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 60705708
2,2,2-trifluoroethyl N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)carbamate
CID 60705726
2,2,2-trifluoroethyl N-ethyl-N-(thiophen-2-ylmethyl)carbamate
CID 60705883
2,2,2-trifluoroethyl N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61066824
2,2,2-trifluoroethyl N-cyclopropyl-N-(thiophen-2-ylmethyl)carbamate
CID 61068320
2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 61068661
2,2,2-trifluoroethyl N-propan-2-yl-N-(thiophen-2-ylmethyl)carbamate
CID 61481391
N-[(4-bromothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 61571648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate (CID 61068484) is 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate is CN(Cc1cc(Br)cs1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate?
The InChIKey is WUIWJEUXDRNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-14(3-7-2-6(10)4-17-7)8(15)16-5-9(11,12)13/h2,4H,3,5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate?
2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate has a molecular weight of 332.14 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[(4-bromothiophen-2-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 61068484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).