2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol

C14H10F6N2O2 — CID 141049280

IUPAC2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol
SMILESNc1c(O)cc(C(F)(F)F)c(-c2ccc(O)cc2C(F)(F)F)c1N
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)7-3-5(23)1-2-6(7)10-8(14(18,19)20)4-9(24)11(21)12(10)22/h1-4,23-24H,21-22H2
InChIKeyBLGZZCGNFKHDQS-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.97
Rot. Bonds1

About 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol

2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol (PubChem CID 141049280) has the molecular formula C14H10F6N2O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol
PubChem CID141049280
Molecular FormulaC14H10F6N2O2
Molecular Weight352.23 g/mol
Exact Mass352.06
IUPAC Name2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol
SMILESNc1c(O)cc(C(F)(F)F)c(-c2ccc(O)cc2C(F)(F)F)c1N
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)7-3-5(23)1-2-6(7)10-8(14(18,19)20)4-9(24)11(21)12(10)22/h1-4,23-24H,21-22H2
InChIKeyBLGZZCGNFKHDQS-UHFFFAOYSA-N
XLogP3.97
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol (CID 141049280) is 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol is Nc1c(O)cc(C(F)(F)F)c(-c2ccc(O)cc2C(F)(F)F)c1N.
What is the InChIKey of 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol?
The InChIKey is BLGZZCGNFKHDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2/c15-13(16,17)7-3-5(23)1-2-6(7)10-8(14(18,19)20)4-9(24)11(21)12(10)22/h1-4,23-24H,21-22H2.
What are the key properties of 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol?
2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol has a molecular weight of 352.23 g/mol, XLogP of 3.97, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 141049280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).