[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione

C14H15F4NO2S — CID 91285366

IUPAC[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione
SMILESCOc1cc(C(=S)N2CC[C@H](F)C2)cc(C(F)(F)F)c1OC
InChIInChI=1S/C14H15F4NO2S/c1-20-11-6-8(13(22)19-4-3-9(15)7-19)5-10(12(11)21-2)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyXTVDCFLTQDTLBC-VIFPVBQESA-N
MW337.34 g/mol
LogP3.44
Rot. Bonds3

About [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione

[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione (PubChem CID 91285366) has the molecular formula C14H15F4NO2S and a molecular weight of 337.34 g/mol. Its IUPAC name is [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione.

Molecular Properties

Compound Name[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione
PubChem CID91285366
Molecular FormulaC14H15F4NO2S
Molecular Weight337.34 g/mol
Exact Mass337.08
IUPAC Name[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione
SMILESCOc1cc(C(=S)N2CC[C@H](F)C2)cc(C(F)(F)F)c1OC
InChIInChI=1S/C14H15F4NO2S/c1-20-11-6-8(13(22)19-4-3-9(15)7-19)5-10(12(11)21-2)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyXTVDCFLTQDTLBC-VIFPVBQESA-N
XLogP3.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
(2R)-1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-4,4-difluoro-N-hydroxypyrrolidine-2-carboxamide
CID 87540137
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
methyl 1-[3,4-dimethoxy-5-(trifluoromethyl)benzenecarbothioyl]-2-(4-phenylphenoxy)pyrrolidine-2-carboxylate
CID 87539638
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
3,4,5-trimethoxy-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzamide
CID 108549268
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
(2R)-1-[4-methoxy-3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylic acid
CID 87802996
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione?
The IUPAC name of [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione (CID 91285366) is [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione.
What is the SMILES notation for [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione?
The canonical SMILES for [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione is COc1cc(C(=S)N2CC[C@H](F)C2)cc(C(F)(F)F)c1OC.
What is the InChIKey of [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione?
The InChIKey is XTVDCFLTQDTLBC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15F4NO2S/c1-20-11-6-8(13(22)19-4-3-9(15)7-19)5-10(12(11)21-2)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione?
[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione has a molecular weight of 337.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethoxy-5-(trifluoromethyl)phenyl]-[(3S)-3-fluoropyrrolidin-1-yl]methanethione is sourced from PubChem (CID 91285366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).