4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol

C17H15F6NO2 — CID 162553181

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol
SMILESCNc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C17H15F6NO2/c1-9-7-10(3-5-13(9)25)15(16(18,19)20,17(21,22)23)11-4-6-14(26)12(8-11)24-2/h3-8,24-26H,1-2H3
InChIKeyBFWQUKUAICJEMZ-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.86
Rot. Bonds3

About 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol

4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol (PubChem CID 162553181) has the molecular formula C17H15F6NO2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol
PubChem CID162553181
Molecular FormulaC17H15F6NO2
Molecular Weight379.30 g/mol
Exact Mass379.10
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol
SMILESCNc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C17H15F6NO2/c1-9-7-10(3-5-13(9)25)15(16(18,19)20,17(21,22)23)11-4-6-14(26)12(8-11)24-2/h3-8,24-26H,1-2H3
InChIKeyBFWQUKUAICJEMZ-UHFFFAOYSA-N
XLogP4.86
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
methyl 5-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]-3-methoxycarbonylphenyl]-2-(methylcarbamoyl)benzoate
CID 139492440
CID 58696740
CID 58696740
5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 59346238
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58868378
2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168545340
4-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 59739506
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 146853873
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
CID 90806940

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol (CID 162553181) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol is CNc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol?
The InChIKey is BFWQUKUAICJEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO2/c1-9-7-10(3-5-13(9)25)15(16(18,19)20,17(21,22)23)11-4-6-14(26)12(8-11)24-2/h3-8,24-26H,1-2H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol?
4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol has a molecular weight of 379.30 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol is sourced from PubChem (CID 162553181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).