[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol

C9H10F3NOS — CID 59517995

IUPAC[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
SMILESFC(F)(F)Oc1cccc(CNCS)c1
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)14-8-3-1-2-7(4-8)5-13-6-15/h1-4,13,15H,5-6H2
InChIKeyLNJVFIJKTGWMRB-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.56
Rot. Bonds4

About [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol

[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol (PubChem CID 59517995) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol.

Molecular Properties

Compound Name[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
PubChem CID59517995
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
SMILESFC(F)(F)Oc1cccc(CNCS)c1
InChIInChI=1S/C9H10F3NOS/c10-9(11,12)14-8-3-1-2-7(4-8)5-13-6-15/h1-4,13,15H,5-6H2
InChIKeyLNJVFIJKTGWMRB-UHFFFAOYSA-N
XLogP2.56
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103081182
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 103711426
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491

Frequently Asked Questions

What is the IUPAC name of [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol?
The IUPAC name of [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol (CID 59517995) is [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol.
What is the SMILES notation for [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol?
The canonical SMILES for [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol is FC(F)(F)Oc1cccc(CNCS)c1.
What is the InChIKey of [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol?
The InChIKey is LNJVFIJKTGWMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c10-9(11,12)14-8-3-1-2-7(4-8)5-13-6-15/h1-4,13,15H,5-6H2.
What are the key properties of [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol?
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol has a molecular weight of 237.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(trifluoromethoxy)phenyl]methylamino]methanethiol is sourced from PubChem (CID 59517995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).