4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol

C15H13F4NO2S — CID 168898554

IUPAC4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol
SMILESCN(Sc1ccc(O)c(O)c1)[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H13F4NO2S/c1-20(23-11-6-7-12(21)13(22)8-11)14(15(17,18)19)9-2-4-10(16)5-3-9/h2-8,14,21-22H,1H3/t14-/m1/s1
InChIKeyJTQJYZVEEDNGTL-CQSZACIVSA-N
MW347.33 g/mol
LogP4.48
Rot. Bonds4

About 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol

4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol (PubChem CID 168898554) has the molecular formula C15H13F4NO2S and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol
PubChem CID168898554
Molecular FormulaC15H13F4NO2S
Molecular Weight347.33 g/mol
Exact Mass347.06
IUPAC Name4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol
SMILESCN(Sc1ccc(O)c(O)c1)[C@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H13F4NO2S/c1-20(23-11-6-7-12(21)13(22)8-11)14(15(17,18)19)9-2-4-10(16)5-3-9/h2-8,14,21-22H,1H3/t14-/m1/s1
InChIKeyJTQJYZVEEDNGTL-CQSZACIVSA-N
XLogP4.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189290
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
CID 168899219
ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189585
N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 168899022
6-[ethyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-1-methylquinoxalin-2-one
CID 172614655
4-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylthiophene-2-carbonitrile
CID 168898432
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996188
[[3-amino-2-[ethyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpropylidene]amino]methanol
CID 174076615
N-ethyl-N-[[2-[(E)-ethylideneamino]-1,3-benzothiazol-5-yl]sulfanyl]-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;N-methylmethanamine
CID 168898701
5-fluoro-N-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 168898706

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol?
The IUPAC name of 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol (CID 168898554) is 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol?
The canonical SMILES for 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol is CN(Sc1ccc(O)c(O)c1)[C@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol?
The InChIKey is JTQJYZVEEDNGTL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13F4NO2S/c1-20(23-11-6-7-12(21)13(22)8-11)14(15(17,18)19)9-2-4-10(16)5-3-9/h2-8,14,21-22H,1H3/t14-/m1/s1.
What are the key properties of 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol?
4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol has a molecular weight of 347.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol is sourced from PubChem (CID 168898554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).