S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine

C9H11F3N2S — CID 139572542

IUPACS-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine
SMILESNSc1cccc(CNCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)6-14-5-7-2-1-3-8(4-7)15-13/h1-4,14H,5-6,13H2
InChIKeyRQIJLUJNFBJQEM-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.30
Rot. Bonds4

About S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine

S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine (PubChem CID 139572542) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine
PubChem CID139572542
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC NameS-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine
SMILESNSc1cccc(CNCC(F)(F)F)c1
InChIInChI=1S/C9H11F3N2S/c10-9(11,12)6-14-5-7-2-1-3-8(4-7)15-13/h1-4,14H,5-6,13H2
InChIKeyRQIJLUJNFBJQEM-UHFFFAOYSA-N
XLogP2.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,2,2-trifluoroethanamine
CID 60997427
N-[[3-(1,1-difluoropropyl)phenyl]methyl]-2,2-difluorobutan-1-amine
CID 163372499
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
2,2,2-trifluoro-N-(pyridin-4-ylmethyl)ethanamine
CID 24704089
[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methanol
CID 83962679
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
N-[[3-(chloromethyl)phenyl]methyl]-3,3,3-trifluoropropan-1-amine
CID 65025247
2,6-dichloro-4-[(2,2,2-trifluoroethylamino)methyl]aniline
CID 82833180
3-[(2,2-dimethylpropylamino)methyl]phenol
CID 61168386
2-(furan-2-yl)-N-phenylsulfanyl-5-[(2,2,2-trifluoroethylamino)methyl]aniline
CID 167245518

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine (CID 139572542) is S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine is NSc1cccc(CNCC(F)(F)F)c1.
What is the InChIKey of S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine?
The InChIKey is RQIJLUJNFBJQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c10-9(11,12)6-14-5-7-2-1-3-8(4-7)15-13/h1-4,14H,5-6,13H2.
What are the key properties of S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine?
S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine has a molecular weight of 236.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 139572542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).