2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile

C19H12F6N4O2 — CID 168545340

IUPAC2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C19H12F6N4O2/c20-18(21,22)17(19(23,24)25,11-1-3-15(30)13(28)5-11)12-2-4-16(31)14(6-12)29-9-10(7-26)8-27/h1-6,9,29-31H,28H2
InChIKeyIAPSPPGJIQLNPB-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.43
Rot. Bonds4

About 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile

2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile (PubChem CID 168545340) has the molecular formula C19H12F6N4O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
PubChem CID168545340
Molecular FormulaC19H12F6N4O2
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C19H12F6N4O2/c20-18(21,22)17(19(23,24)25,11-1-3-15(30)13(28)5-11)12-2-4-16(31)14(6-12)29-9-10(7-26)8-27/h1-6,9,29-31H,28H2
InChIKeyIAPSPPGJIQLNPB-UHFFFAOYSA-N
XLogP4.43
TPSA126.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346713
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol
CID 162553181
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-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 22621488
N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide
CID 89159474
2-amino-4-tert-butylphenol;hydrochloride
CID 71441759
N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide
CID 58862935
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile (CID 168545340) is 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile?
The InChIKey is IAPSPPGJIQLNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O2/c20-18(21,22)17(19(23,24)25,11-1-3-15(30)13(28)5-11)12-2-4-16(31)14(6-12)29-9-10(7-26)8-27/h1-6,9,29-31H,28H2.
What are the key properties of 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile?
2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile has a molecular weight of 442.32 g/mol, XLogP of 4.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).