2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H15F9N2O2 — CID 58516615

IUPAC2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(c1cc2cc3cc(N)c(C(O)(C(F)(F)F)C(F)(F)F)cc3cc2cc1N)C(F)(F)F
InChIInChI=1S/C20H15F9N2O2/c1-16(32,18(21,22)23)12-4-8-2-11-7-15(31)13(5-9(11)3-10(8)6-14(12)30)17(33,19(24,25)26)20(27,28)29/h2-7,32-33H,30-31H2,1H3
InChIKeyNOBXIXWEMINCCI-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.24
Rot. Bonds2

About 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58516615) has the molecular formula C20H15F9N2O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58516615
Molecular FormulaC20H15F9N2O2
Molecular Weight486.33 g/mol
Exact Mass486.10
IUPAC Name2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(O)(c1cc2cc3cc(N)c(C(O)(C(F)(F)F)C(F)(F)F)cc3cc2cc1N)C(F)(F)F
InChIInChI=1S/C20H15F9N2O2/c1-16(32,18(21,22)23)12-4-8-2-11-7-15(31)13(5-9(11)3-10(8)6-14(12)30)17(33,19(24,25)26)20(27,28)29/h2-7,32-33H,30-31H2,1H3
InChIKeyNOBXIXWEMINCCI-UHFFFAOYSA-N
XLogP5.24
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-Aminochrysene-1,2-dihydrodiol
CID 107900
2-(1-Aminonaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 772871
2-{1-Amino-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-2-naphthyl}-1,1,1,3,3,3-hexafluoro-2-propanol
CID 4395364
(3-Aminonaphthalen-2-yl)methanol
CID 10374898
1,2-Dihydro-1,2-dihydroxy-6-aminochrysene
CID 3025891
(3-Aminonaphthalen-2-yl)-diphenylmethanol
CID 10041997
2-(4-Amino-2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58543596
Tetramethyl-4,4'-diaminobenzhydrol
CID 54428719
(10-Aminophenanthren-9-yl)methanol
CID 123159194
2-(2-Aminonaphthalen-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 1336446
1-(4-Amino-3-methylnaphthalen-1-yl)-1,1,2,3,3,3-hexafluoropropan-2-ol
CID 23333485
4-(Hexafluoro-2-hydroxy-2-propyl)-2-methyl-1-naphthylamine
CID 54257427

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58516615) is 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(O)(c1cc2cc3cc(N)c(C(O)(C(F)(F)F)C(F)(F)F)cc3cc2cc1N)C(F)(F)F.
What is the InChIKey of 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NOBXIXWEMINCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9N2O2/c1-16(32,18(21,22)23)12-4-8-2-11-7-15(31)13(5-9(11)3-10(8)6-14(12)30)17(33,19(24,25)26)20(27,28)29/h2-7,32-33H,30-31H2,1H3.
What are the key properties of 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 486.33 g/mol, XLogP of 5.24, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-diamino-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58516615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).