4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol

C18H11ClF3NO2S — CID 139697363

IUPAC4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C18H11ClF3NO2S/c19-16-9-11(18(20,21)22)10-23-17(16)25-13-3-7-15(8-4-13)26-14-5-1-12(24)2-6-14/h1-10,24H
InChIKeyNZLULXDPVYVYDI-UHFFFAOYSA-N
MW397.81 g/mol
LogP6.40
Rot. Bonds4

About 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol

4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol (PubChem CID 139697363) has the molecular formula C18H11ClF3NO2S and a molecular weight of 397.81 g/mol. Its IUPAC name is 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol
PubChem CID139697363
Molecular FormulaC18H11ClF3NO2S
Molecular Weight397.81 g/mol
Exact Mass397.02
IUPAC Name4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol
SMILESOc1ccc(Sc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1
InChIInChI=1S/C18H11ClF3NO2S/c19-16-9-11(18(20,21)22)10-23-17(16)25-13-3-7-15(8-4-13)26-14-5-1-12(24)2-6-14/h1-10,24H
InChIKeyNZLULXDPVYVYDI-UHFFFAOYSA-N
XLogP6.40
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
(E)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-methoxymethanimine
CID 43811221
2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
CID 4189201
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 4658635
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
CID 6066661
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol?
The IUPAC name of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol (CID 139697363) is 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol is Oc1ccc(Sc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol?
The InChIKey is NZLULXDPVYVYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO2S/c19-16-9-11(18(20,21)22)10-23-17(16)25-13-3-7-15(8-4-13)26-14-5-1-12(24)2-6-14/h1-10,24H.
What are the key properties of 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol?
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol has a molecular weight of 397.81 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol is sourced from PubChem (CID 139697363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).