2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide

C10H8BrF4NOS — CID 103369174

IUPAC2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1cc(F)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF4NOS/c11-5-1-6(12)3-7(2-5)17-4-8(9(16)18)10(13,14)15/h1-3,8H,4H2,(H2,16,18)
InChIKeySQZIVVKIBWBXRH-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.43
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide

2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103369174) has the molecular formula C10H8BrF4NOS and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103369174
Molecular FormulaC10H8BrF4NOS
Molecular Weight346.14 g/mol
Exact Mass344.94
IUPAC Name2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(COc1cc(F)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H8BrF4NOS/c11-5-1-6(12)3-7(2-5)17-4-8(9(16)18)10(13,14)15/h1-3,8H,4H2,(H2,16,18)
InChIKeySQZIVVKIBWBXRH-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide 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-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide (CID 103369174) is 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(COc1cc(F)cc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is SQZIVVKIBWBXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF4NOS/c11-5-1-6(12)3-7(2-5)17-4-8(9(16)18)10(13,14)15/h1-3,8H,4H2,(H2,16,18).
What are the key properties of 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 346.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenoxy)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).