N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

C10H11BrF3NO2S — CID 113228461

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1sccc1Br
InChIInChI=1S/C10H11BrF3NO2S/c11-7-2-4-18-8(7)5-15-9(16)1-3-17-6-10(12,13)14/h2,4H,1,3,5-6H2,(H,15,16)
InChIKeyAHYJGVIDOWIUBZ-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.10
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 113228461) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID113228461
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCc1sccc1Br
InChIInChI=1S/C10H11BrF3NO2S/c11-7-2-4-18-8(7)5-15-9(16)1-3-17-6-10(12,13)14/h2,4H,1,3,5-6H2,(H,15,16)
InChIKeyAHYJGVIDOWIUBZ-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide 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 N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 113228461) is N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is AHYJGVIDOWIUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c11-7-2-4-18-8(7)5-15-9(16)1-3-17-6-10(12,13)14/h2,4H,1,3,5-6H2,(H,15,16).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 346.17 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 113228461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).