2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol

C18H10F14N2O2 — CID 87470352

IUPAC2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol
SMILESNc1cc(C(F)(C(F)(F)F)C(F)(F)c2cc(N)c(O)c(C(F)(F)C(F)(F)F)c2)cc(C(F)(F)F)c1O
InChIInChI=1S/C18H10F14N2O2/c19-13(17(27,28)29,5-1-8(16(24,25)26)12(36)9(33)3-5)14(20,21)6-2-7(11(35)10(34)4-6)15(22,23)18(30,31)32/h1-4,35-36H,33-34H2
InChIKeyLINVPZXPFXIWMN-UHFFFAOYSA-N
MW552.26 g/mol
LogP6.45
Rot. Bonds4

About 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol

2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol (PubChem CID 87470352) has the molecular formula C18H10F14N2O2 and a molecular weight of 552.26 g/mol. Its IUPAC name is 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol
PubChem CID87470352
Molecular FormulaC18H10F14N2O2
Molecular Weight552.26 g/mol
Exact Mass552.05
IUPAC Name2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol
SMILESNc1cc(C(F)(C(F)(F)F)C(F)(F)c2cc(N)c(O)c(C(F)(F)C(F)(F)F)c2)cc(C(F)(F)F)c1O
InChIInChI=1S/C18H10F14N2O2/c19-13(17(27,28)29,5-1-8(16(24,25)26)12(36)9(33)3-5)14(20,21)6-2-7(11(35)10(34)4-6)15(22,23)18(30,31)32/h1-4,35-36H,33-34H2
InChIKeyLINVPZXPFXIWMN-UHFFFAOYSA-N
XLogP6.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.26
LogP ≤ 56.45
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol?
The IUPAC name of 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol (CID 87470352) is 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol is Nc1cc(C(F)(C(F)(F)F)C(F)(F)c2cc(N)c(O)c(C(F)(F)C(F)(F)F)c2)cc(C(F)(F)F)c1O.
What is the InChIKey of 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol?
The InChIKey is LINVPZXPFXIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F14N2O2/c19-13(17(27,28)29,5-1-8(16(24,25)26)12(36)9(33)3-5)14(20,21)6-2-7(11(35)10(34)4-6)15(22,23)18(30,31)32/h1-4,35-36H,33-34H2.
What are the key properties of 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol?
2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol has a molecular weight of 552.26 g/mol, XLogP of 6.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[3-amino-4-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 87470352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).