2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol

C21H14F8NO2PS — CID 142896410

IUPAC2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol
SMILESOc1cc(NSc2ccc(Oc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)ccc1C(F)(F)P
InChIInChI=1S/C21H14F8NO2PS/c22-19(23,24)11-1-4-13(5-2-11)32-18-8-6-14(10-16(18)20(25,26)27)34-30-12-3-7-15(17(31)9-12)21(28,29)33/h1-10,30-31H,33H2
InChIKeyVLBWXEZDYVTPIU-UHFFFAOYSA-N
MW527.37 g/mol
LogP8.27
Rot. Bonds6

About 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol

2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol (PubChem CID 142896410) has the molecular formula C21H14F8NO2PS and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol.

Molecular Properties

Compound Name2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol
PubChem CID142896410
Molecular FormulaC21H14F8NO2PS
Molecular Weight527.37 g/mol
Exact Mass527.04
IUPAC Name2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol
SMILESOc1cc(NSc2ccc(Oc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)ccc1C(F)(F)P
InChIInChI=1S/C21H14F8NO2PS/c22-19(23,24)11-1-4-13(5-2-11)32-18-8-6-14(10-16(18)20(25,26)27)34-30-12-3-7-15(17(31)9-12)21(28,29)33/h1-10,30-31H,33H2
InChIKeyVLBWXEZDYVTPIU-UHFFFAOYSA-N
XLogP8.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenol
CID 21466577
4-[4-(difluoromethyl)-2-(trifluoromethyl)phenoxy]phenol
CID 175703353
5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol
CID 142896118
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
CID 57313904
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
6-[2,4-bis(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalene
CID 143273848
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
2-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzene-1,4-diol
CID 174418680
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol?
The IUPAC name of 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol (CID 142896410) is 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol.
What is the SMILES notation for 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol?
The canonical SMILES for 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol is Oc1cc(NSc2ccc(Oc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)ccc1C(F)(F)P.
What is the InChIKey of 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol?
The InChIKey is VLBWXEZDYVTPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8NO2PS/c22-19(23,24)11-1-4-13(5-2-11)32-18-8-6-14(10-16(18)20(25,26)27)34-30-12-3-7-15(17(31)9-12)21(28,29)33/h1-10,30-31H,33H2.
What are the key properties of 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol?
2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol has a molecular weight of 527.37 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phosphanyl)methyl]-5-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylamino]phenol is sourced from PubChem (CID 142896410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).