pyrrolidine;3-(trifluoromethyl)benzenethiol

C11H14F3NS — CID 143909879

IUPACpyrrolidine;3-(trifluoromethyl)benzenethiol
SMILESC1CCNC1.FC(F)(F)c1cccc(S)c1
InChIInChI=1S/C7H5F3S.C4H9N/c8-7(9,10)5-2-1-3-6(11)4-5;1-2-4-5-3-1/h1-4,11H;5H,1-4H2
InChIKeyNWVLZTXBFNVEAF-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.36
Rot. Bonds

About pyrrolidine;3-(trifluoromethyl)benzenethiol

pyrrolidine;3-(trifluoromethyl)benzenethiol (PubChem CID 143909879) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is pyrrolidine;3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Namepyrrolidine;3-(trifluoromethyl)benzenethiol
PubChem CID143909879
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Namepyrrolidine;3-(trifluoromethyl)benzenethiol
SMILESC1CCNC1.FC(F)(F)c1cccc(S)c1
InChIInChI=1S/C7H5F3S.C4H9N/c8-7(9,10)5-2-1-3-6(11)4-5;1-2-4-5-3-1/h1-4,11H;5H,1-4H2
InChIKeyNWVLZTXBFNVEAF-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
CID 57448987
CID 57448987
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
3-[1-fluoro-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 112564921
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
4-methylpiperidine;1-methyl-3-(trifluoromethyl)benzene
CID 174852031
3-piperidin-3-ylbenzenethiol
CID 116988736
2-[3-(trifluoromethyl)phenyl]-1,4-oxazepane
CID 43498386

Frequently Asked Questions

What is the IUPAC name of pyrrolidine;3-(trifluoromethyl)benzenethiol?
The IUPAC name of pyrrolidine;3-(trifluoromethyl)benzenethiol (CID 143909879) is pyrrolidine;3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for pyrrolidine;3-(trifluoromethyl)benzenethiol?
The canonical SMILES for pyrrolidine;3-(trifluoromethyl)benzenethiol is C1CCNC1.FC(F)(F)c1cccc(S)c1.
What is the InChIKey of pyrrolidine;3-(trifluoromethyl)benzenethiol?
The InChIKey is NWVLZTXBFNVEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S.C4H9N/c8-7(9,10)5-2-1-3-6(11)4-5;1-2-4-5-3-1/h1-4,11H;5H,1-4H2.
What are the key properties of pyrrolidine;3-(trifluoromethyl)benzenethiol?
pyrrolidine;3-(trifluoromethyl)benzenethiol has a molecular weight of 249.30 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine;3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 143909879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).