2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol

C14H10F6N2O2S — CID 134362897

IUPAC2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol
SMILESNc1cc(Sc2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C14H10F6N2O2S/c15-13(16,17)5-1-9(23)7(21)3-11(5)25-12-4-8(22)10(24)2-6(12)14(18,19)20/h1-4,23-24H,21-22H2
InChIKeyLMORJHWTQXMPMJ-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.45
Rot. Bonds2

About 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol

2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol (PubChem CID 134362897) has the molecular formula C14H10F6N2O2S and a molecular weight of 384.30 g/mol. Its IUPAC name is 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol
PubChem CID134362897
Molecular FormulaC14H10F6N2O2S
Molecular Weight384.30 g/mol
Exact Mass384.04
IUPAC Name2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol
SMILESNc1cc(Sc2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C14H10F6N2O2S/c15-13(16,17)5-1-9(23)7(21)3-11(5)25-12-4-8(22)10(24)2-6(12)14(18,19)20/h1-4,23-24H,21-22H2
InChIKeyLMORJHWTQXMPMJ-UHFFFAOYSA-N
XLogP4.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol (CID 134362897) is 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol is Nc1cc(Sc2cc(N)c(O)cc2C(F)(F)F)c(C(F)(F)F)cc1O.
What is the InChIKey of 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol?
The InChIKey is LMORJHWTQXMPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2S/c15-13(16,17)5-1-9(23)7(21)3-11(5)25-12-4-8(22)10(24)2-6(12)14(18,19)20/h1-4,23-24H,21-22H2.
What are the key properties of 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol?
2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol has a molecular weight of 384.30 g/mol, XLogP of 4.45, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 134362897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).