3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

C11H11ClF3NOS — CID 102666621

IUPAC3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccc(C(N)=S)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H11ClF3NOS/c1-6(11(13,14)15)17-5-8-3-2-7(10(16)18)4-9(8)12/h2-4,6H,5H2,1H3,(H2,16,18)
InChIKeyBBERSPGALVMXEJ-UHFFFAOYSA-N
MW297.73 g/mol
LogP3.44
Rot. Bonds4

About 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide

3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (PubChem CID 102666621) has the molecular formula C11H11ClF3NOS and a molecular weight of 297.73 g/mol. Its IUPAC name is 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
PubChem CID102666621
Molecular FormulaC11H11ClF3NOS
Molecular Weight297.73 g/mol
Exact Mass297.02
IUPAC Name3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
SMILESCC(OCc1ccc(C(N)=S)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H11ClF3NOS/c1-6(11(13,14)15)17-5-8-3-2-7(10(16)18)4-9(8)12/h2-4,6H,5H2,1H3,(H2,16,18)
InChIKeyBBERSPGALVMXEJ-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 53.44
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

5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276106
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332
N'-hydroxy-3-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarboximidamide
CID 114483312
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide (CID 102666621) is 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is CC(OCc1ccc(C(N)=S)cc1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
The InChIKey is BBERSPGALVMXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NOS/c1-6(11(13,14)15)17-5-8-3-2-7(10(16)18)4-9(8)12/h2-4,6H,5H2,1H3,(H2,16,18).
What are the key properties of 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide?
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide has a molecular weight of 297.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 102666621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).