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

C17H10F12N2O2 — CID 23302169

IUPAC2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol
SMILESNc1c(O)cc(-c2c(N)c(O)cc(C(F)(F)F)c2C(F)(C(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2O2/c18-13(19)14(20,17(27,28)29)10-5(15(21,22)23)3-8(33)12(31)9(10)4-1-6(16(24,25)26)11(30)7(32)2-4/h1-3,13,32-33H,30-31H2
InChIKeyNAITVSSRGBHQRH-UHFFFAOYSA-N
MW502.26 g/mol
LogP5.96
Rot. Bonds3

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

2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol (PubChem CID 23302169) has the molecular formula C17H10F12N2O2 and a molecular weight of 502.26 g/mol. Its IUPAC name is 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol
PubChem CID23302169
Molecular FormulaC17H10F12N2O2
Molecular Weight502.26 g/mol
Exact Mass502.06
IUPAC Name2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol
SMILESNc1c(O)cc(-c2c(N)c(O)cc(C(F)(F)F)c2C(F)(C(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F12N2O2/c18-13(19)14(20,17(27,28)29)10-5(15(21,22)23)3-8(33)12(31)9(10)4-1-6(16(24,25)26)11(30)7(32)2-4/h1-3,13,32-33H,30-31H2
InChIKeyNAITVSSRGBHQRH-UHFFFAOYSA-N
XLogP5.96
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.26
LogP ≤ 55.96
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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Related Compounds

6-amino-3-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-(trifluoromethyl)phenol
CID 146469701
2,3-diamino-4-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenol
CID 141049280
6-amino-2-[2-amino-3-hydroxy-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenol
CID 23496602
5-(difluoromethoxy)-2,3-bis(trifluoromethyl)phenol
CID 134639057
2-amino-4-[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenol
CID 22140341
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
2-amino-4-[[5-amino-4-hydroxy-2-(trifluoromethyl)phenyl]-difluoromethyl]-5-(trifluoromethyl)phenol
CID 23496587
2-(1,1,1,2,3,3-hexafluoropropan-2-yl)aniline
CID 87432077
4-amino-2-chloro-5-(trifluoromethyl)phenol
CID 131210150
4-fluoro-2,3,5-tris(trifluoromethyl)phenol
CID 177310984
2,3-diamino-5-(trifluoromethyl)phenol
CID 142974486
4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol
CID 54220764

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol (CID 23302169) is 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol is Nc1c(O)cc(-c2c(N)c(O)cc(C(F)(F)F)c2C(F)(C(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol?
The InChIKey is NAITVSSRGBHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F12N2O2/c18-13(19)14(20,17(27,28)29)10-5(15(21,22)23)3-8(33)12(31)9(10)4-1-6(16(24,25)26)11(30)7(32)2-4/h1-3,13,32-33H,30-31H2.
What are the key properties of 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol?
2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol has a molecular weight of 502.26 g/mol, XLogP of 5.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-3-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 23302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).