N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine

C7H6F3NS — CID 155699615

IUPACN-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine
SMILESFc1cc(CNS)cc(F)c1F
InChIInChI=1S/C7H6F3NS/c8-5-1-4(3-11-12)2-6(9)7(5)10/h1-2,11-12H,3H2
InChIKeySAJCPGMXAAVBHX-UHFFFAOYSA-N
MW193.19 g/mol
LogP2.04
Rot. Bonds2

About N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine

N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine (PubChem CID 155699615) has the molecular formula C7H6F3NS and a molecular weight of 193.19 g/mol. Its IUPAC name is N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine
PubChem CID155699615
Molecular FormulaC7H6F3NS
Molecular Weight193.19 g/mol
Exact Mass193.02
IUPAC NameN-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine
SMILESFc1cc(CNS)cc(F)c1F
InChIInChI=1S/C7H6F3NS/c8-5-1-4(3-11-12)2-6(9)7(5)10/h1-2,11-12H,3H2
InChIKeySAJCPGMXAAVBHX-UHFFFAOYSA-N
XLogP2.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzylamine
CID 7504
4-Fluorobenzylamine
CID 67326
Benzylammonium chloride
CID 2724127
Mofegiline
CID 6437850
2-(2-Fluorophenyl)ethylamine
CID 643357
4-Iodobenzylamine
CID 2737533
3-(Trifluoromethyl)benzylamine
CID 75962
4-(Trifluoromethyl)benzylamine
CID 76804
p-Fluorophenethylamine
CID 4653
2-(3-Fluorophenyl)ethanamine
CID 533928
2-Fluorobenzylamine
CID 66649
3-Fluorobenzylamine
CID 66853

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine?
The IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine (CID 155699615) is N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine.
What is the SMILES notation for N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine?
The canonical SMILES for N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine is Fc1cc(CNS)cc(F)c1F.
What is the InChIKey of N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine?
The InChIKey is SAJCPGMXAAVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NS/c8-5-1-4(3-11-12)2-6(9)7(5)10/h1-2,11-12H,3H2.
What are the key properties of N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine?
N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine has a molecular weight of 193.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trifluorophenyl)methyl]thiohydroxylamine is sourced from PubChem (CID 155699615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).