3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide

C10H9F4NOS — CID 24709272

IUPAC3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F4NOS/c11-8-3-6(9(15)17)1-2-7(8)4-16-5-10(12,13)14/h1-3H,4-5H2,(H2,15,17)
InChIKeyFDMJUXBOLLOLNP-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.54
Rot. Bonds4

About 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide

3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide (PubChem CID 24709272) has the molecular formula C10H9F4NOS and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
PubChem CID24709272
Molecular FormulaC10H9F4NOS
Molecular Weight267.25 g/mol
Exact Mass267.03
IUPAC Name3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F4NOS/c11-8-3-6(9(15)17)1-2-7(8)4-16-5-10(12,13)14/h1-3H,4-5H2,(H2,15,17)
InChIKeyFDMJUXBOLLOLNP-UHFFFAOYSA-N
XLogP2.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-N'-hydroxy-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24708972
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24698396
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide (CID 24709272) is 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The InChIKey is FDMJUXBOLLOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NOS/c11-8-3-6(9(15)17)1-2-7(8)4-16-5-10(12,13)14/h1-3H,4-5H2,(H2,15,17).
What are the key properties of 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide has a molecular weight of 267.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24709272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).