[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol

C16H13F9N2O2S — CID 86644477

IUPAC[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CO)cc1SCC(F)(F)F
InChIInChI=1S/C16H13F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-4,28H,5-7H2,1H3
InChIKeyTVTHPFRFBXXKKV-UHFFFAOYSA-N
MW468.34 g/mol
LogP5.04
Rot. Bonds7

About [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol

[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol (PubChem CID 86644477) has the molecular formula C16H13F9N2O2S and a molecular weight of 468.34 g/mol. Its IUPAC name is [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol
PubChem CID86644477
Molecular FormulaC16H13F9N2O2S
Molecular Weight468.34 g/mol
Exact Mass468.06
IUPAC Name[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CO)cc1SCC(F)(F)F
InChIInChI=1S/C16H13F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-4,28H,5-7H2,1H3
InChIKeyTVTHPFRFBXXKKV-UHFFFAOYSA-N
XLogP5.04
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol?
The IUPAC name of [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol (CID 86644477) is [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol.
What is the SMILES notation for [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol?
The canonical SMILES for [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2CO)cc1SCC(F)(F)F.
What is the InChIKey of [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol?
The InChIKey is TVTHPFRFBXXKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-4,28H,5-7H2,1H3.
What are the key properties of [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol?
[1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol has a molecular weight of 468.34 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]methanol is sourced from PubChem (CID 86644477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).