1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol

C11H12F3NS — CID 86226767

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
SMILESFC(F)(F)c1cccc(CN2CC(S)C2)c1
InChIInChI=1S/C11H12F3NS/c12-11(13,14)9-3-1-2-8(4-9)5-15-6-10(16)7-15/h1-4,10,16H,5-7H2
InChIKeyNOXSNEFUICURHI-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.82
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol

1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol (PubChem CID 86226767) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
PubChem CID86226767
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
SMILESFC(F)(F)c1cccc(CN2CC(S)C2)c1
InChIInChI=1S/C11H12F3NS/c12-11(13,14)9-3-1-2-8(4-9)5-15-6-10(16)7-15/h1-4,10,16H,5-7H2
InChIKeyNOXSNEFUICURHI-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-methyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]methyl]imidazole
CID 155942479
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol (CID 86226767) is 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol is FC(F)(F)c1cccc(CN2CC(S)C2)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol?
The InChIKey is NOXSNEFUICURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c12-11(13,14)9-3-1-2-8(4-9)5-15-6-10(16)7-15/h1-4,10,16H,5-7H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol?
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol has a molecular weight of 247.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol is sourced from PubChem (CID 86226767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).