2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H11F9N2O2 — CID 154474538

IUPAC2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(C(O)C(F)(F)F)ccc2c(N)c(C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C15H11F9N2O2/c16-13(17,18)11(27)7-2-1-6-5(9(7)25)3-4-8(10(6)26)12(28,14(19,20)21)15(22,23)24/h1-4,11,27-28H,25-26H2
InChIKeyDDHCUPDXQZMYLD-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.91
Rot. Bonds2

About 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 154474538) has the molecular formula C15H11F9N2O2 and a molecular weight of 422.25 g/mol. Its IUPAC name is 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID154474538
Molecular FormulaC15H11F9N2O2
Molecular Weight422.25 g/mol
Exact Mass422.07
IUPAC Name2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(C(O)C(F)(F)F)ccc2c(N)c(C(O)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C15H11F9N2O2/c16-13(17,18)11(27)7-2-1-6-5(9(7)25)3-4-8(10(6)26)12(28,14(19,20)21)15(22,23)24/h1-4,11,27-28H,25-26H2
InChIKeyDDHCUPDXQZMYLD-UHFFFAOYSA-N
XLogP3.91
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59552294
2-[1,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435031
2-amino-6-bromo-3-(2,2,2-trifluoro-1-hydroxyethyl)phenol
CID 142396301
2-[4,5-diamino-8-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435160
1-(2-amino-3-methylphenyl)-2,2,2-trifluoroethanol
CID 105457010
2-(2-amino-4-propan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 76847626
2-[2-amino-5-[2-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[2-amino-5-[4-amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[1,5-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anthracen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[1,5-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[1,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[3,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 159364899
2-(2,7-diaminophenanthren-3-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87434844
2-(4-butan-2-yl-2,3-difluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528254
2-[3,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435130
1-(4-chloronaphthalen-1-yl)-2,2,2-trifluoroethanol
CID 79597742
2-(8-aminoquinolin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11243823

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 154474538) is 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1c(C(O)C(F)(F)F)ccc2c(N)c(C(O)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DDHCUPDXQZMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F9N2O2/c16-13(17,18)11(27)7-2-1-6-5(9(7)25)3-4-8(10(6)26)12(28,14(19,20)21)15(22,23)24/h1-4,11,27-28H,25-26H2.
What are the key properties of 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 422.25 g/mol, XLogP of 3.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-diamino-6-(2,2,2-trifluoro-1-hydroxyethyl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 154474538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).