2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate

C8H7BrF3NO2S — CID 78983807

IUPAC2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate
SMILESO=C(NCc1sccc1Br)OCC(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c9-5-1-2-16-6(5)3-13-7(14)15-4-8(10,11)12/h1-2H,3-4H2,(H,13,14)
InChIKeyNQOMBFVHDATGCJ-UHFFFAOYSA-N
MW318.11 g/mol
LogP3.30
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate

2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate (PubChem CID 78983807) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate
PubChem CID78983807
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate
SMILESO=C(NCc1sccc1Br)OCC(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c9-5-1-2-16-6(5)3-13-7(14)15-4-8(10,11)12/h1-2H,3-4H2,(H,13,14)
InChIKeyNQOMBFVHDATGCJ-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate (CID 78983807) is 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate is O=C(NCc1sccc1Br)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate?
The InChIKey is NQOMBFVHDATGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c9-5-1-2-16-6(5)3-13-7(14)15-4-8(10,11)12/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(3-bromothiophen-2-yl)methyl]carbamate has a molecular weight of 318.11 g/mol, XLogP of 3.30, 3 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-[(3-bromothiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 78983807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).