3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol

C12H8F6N2O2 — CID 22613354

IUPAC3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol
SMILESNc1cc2c(C(F)(F)F)c(O)c(N)cc2c(C(F)(F)F)c1O
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)7-3-1-5(19)9(21)8(12(16,17)18)4(3)2-6(20)10(7)22/h1-2,21-22H,19-20H2
InChIKeyKYIUEEWCHKBBNJ-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.45
Rot. Bonds

About 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol

3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol (PubChem CID 22613354) has the molecular formula C12H8F6N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol.

Molecular Properties

Compound Name3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol
PubChem CID22613354
Molecular FormulaC12H8F6N2O2
Molecular Weight326.20 g/mol
Exact Mass326.05
IUPAC Name3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol
SMILESNc1cc2c(C(F)(F)F)c(O)c(N)cc2c(C(F)(F)F)c1O
InChIInChI=1S/C12H8F6N2O2/c13-11(14,15)7-3-1-5(19)9(21)8(12(16,17)18)4(3)2-6(20)10(7)22/h1-2,21-22H,19-20H2
InChIKeyKYIUEEWCHKBBNJ-UHFFFAOYSA-N
XLogP3.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.45
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'}

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Related Compounds

2-amino-4-[3-amino-4-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)phenol
CID 22140341
6-amino-3-chloro-2-(trifluoromethyl)phenol
CID 68682278
3,5-difluoro-2-(trifluoromethyl)aniline
CID 2783410
6-amino-3-(1,1,1,2,3,3-hexafluoropropan-2-yl)-2-(trifluoromethyl)phenol
CID 146469701
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
7-amino-1-(trifluoromethyl)naphthalen-2-ol
CID 141473254
4-amino-2-bromo-3-(trifluoromethyl)phenol
CID 130632614
4-amino-3-chloro-2-(trifluoromethyl)phenol
CID 119003890
6-amino-1-benzothiophene-4,5-diol
CID 84657940
2-amino-6-chloro-4-fluorophenol
CID 11275173
2,4,5-trimethyl-3-(trifluoromethyl)aniline
CID 175281505
2-amino-6-(trifluoromethyl)phenol
CID 22272746

Frequently Asked Questions

What is the IUPAC name of 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol?
The IUPAC name of 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol (CID 22613354) is 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol.
What is the SMILES notation for 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol?
The canonical SMILES for 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol is Nc1cc2c(C(F)(F)F)c(O)c(N)cc2c(C(F)(F)F)c1O.
What is the InChIKey of 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol?
The InChIKey is KYIUEEWCHKBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O2/c13-11(14,15)7-3-1-5(19)9(21)8(12(16,17)18)4(3)2-6(20)10(7)22/h1-2,21-22H,19-20H2.
What are the key properties of 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol?
3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol has a molecular weight of 326.20 g/mol, XLogP of 3.45, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diamino-1,5-bis(trifluoromethyl)naphthalene-2,6-diol is sourced from PubChem (CID 22613354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).