3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol

C17H10F12N2O3 — CID 151549649

IUPAC3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol
SMILESNc1c(O)cc(C(c2cc(O)c(O)c(N)c2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2O3/c18-14(19,20)6-1-4(2-7(32)10(6)30)13(16(24,25)26,17(27,28)29)5-3-8(33)12(34)11(31)9(5)15(21,22)23/h1-3,32-34H,30-31H2
InChIKeyQAEWGOALLMATQU-UHFFFAOYSA-N
MW518.25 g/mol
LogP5.42
Rot. Bonds2

About 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol

3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol (PubChem CID 151549649) has the molecular formula C17H10F12N2O3 and a molecular weight of 518.25 g/mol. Its IUPAC name is 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol
PubChem CID151549649
Molecular FormulaC17H10F12N2O3
Molecular Weight518.25 g/mol
Exact Mass518.05
IUPAC Name3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol
SMILESNc1c(O)cc(C(c2cc(O)c(O)c(N)c2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2O3/c18-14(19,20)6-1-4(2-7(32)10(6)30)13(16(24,25)26,17(27,28)29)5-3-8(33)12(34)11(31)9(5)15(21,22)23/h1-3,32-34H,30-31H2
InChIKeyQAEWGOALLMATQU-UHFFFAOYSA-N
XLogP5.42
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.25
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol (CID 151549649) is 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol is Nc1c(O)cc(C(c2cc(O)c(O)c(N)c2C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is QAEWGOALLMATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F12N2O3/c18-14(19,20)6-1-4(2-7(32)10(6)30)13(16(24,25)26,17(27,28)29)5-3-8(33)12(34)11(31)9(5)15(21,22)23/h1-3,32-34H,30-31H2.
What are the key properties of 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol?
3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 518.25 g/mol, XLogP of 5.42, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 151549649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).