2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide

C9H7BrF3NOS — CID 107278243

IUPAC2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)F)cc1Br
InChIInChI=1S/C9H7BrF3NOS/c10-7-3-5(15-4-9(11,12)13)1-2-6(7)8(14)16/h1-3H,4H2,(H2,14,16)
InChIKeyORLUAHFHQKEXFP-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.02
Rot. Bonds3

About 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide

2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide (PubChem CID 107278243) has the molecular formula C9H7BrF3NOS and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
PubChem CID107278243
Molecular FormulaC9H7BrF3NOS
Molecular Weight314.13 g/mol
Exact Mass312.94
IUPAC Name2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)F)cc1Br
InChIInChI=1S/C9H7BrF3NOS/c10-7-3-5(15-4-9(11,12)13)1-2-6(7)8(14)16/h1-3H,4H2,(H2,14,16)
InChIKeyORLUAHFHQKEXFP-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 107278356
2-bromo-4-(2-propan-2-yloxyethoxy)benzenecarbothioamide
CID 107278259
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-bromo-4-(2-methylbutan-2-yloxy)benzenecarbothioamide
CID 107278327
2-bromo-4-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 107278453
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
2-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107278452
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
2-bromo-4-naphthalen-2-yloxybenzenecarbothioamide
CID 107278297
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
1-(2-bromo-4-ethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide (CID 107278243) is 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
The InChIKey is ORLUAHFHQKEXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NOS/c10-7-3-5(15-4-9(11,12)13)1-2-6(7)8(14)16/h1-3H,4H2,(H2,14,16).
What are the key properties of 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide?
2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide has a molecular weight of 314.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2,2-trifluoroethoxy)benzenecarbothioamide is sourced from PubChem (CID 107278243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).