2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol

C15H12F6N2O2 — CID 22621488

IUPAC2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1cc(C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C15H12F6N2O2/c16-13(15(19,20)21,7-1-3-11(24)9(22)5-7)14(17,18)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
InChIKeyDHDFGUSJYSYXGN-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.78
Rot. Bonds3

About 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol

2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 22621488) has the molecular formula C15H12F6N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID22621488
Molecular FormulaC15H12F6N2O2
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Name2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
SMILESNc1cc(C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)ccc1O
InChIInChI=1S/C15H12F6N2O2/c16-13(15(19,20)21,7-1-3-11(24)9(22)5-7)14(17,18)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2
InChIKeyDHDFGUSJYSYXGN-UHFFFAOYSA-N
XLogP3.78
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.78
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

4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
CID 138563376
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol
CID 21331011
2-amino-4-[1-[2-(4-aminophenoxy)phenyl]-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 87410989
2-amino-4-tert-butylphenol;hydrochloride
CID 71441759
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
CID 161358571
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
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168545340

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol (CID 22621488) is 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol is Nc1cc(C(F)(F)C(F)(c2ccc(O)c(N)c2)C(F)(F)F)ccc1O.
What is the InChIKey of 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is DHDFGUSJYSYXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2/c16-13(15(19,20)21,7-1-3-11(24)9(22)5-7)14(17,18)8-2-4-12(25)10(23)6-8/h1-6,24-25H,22-23H2.
What are the key properties of 2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol?
2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 366.26 g/mol, XLogP of 3.78, 3 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-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 22621488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).