4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol

C20H21F6NO2 — CID 15953841

IUPAC4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol
SMILESCCCCN(Cc1ccc(O)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6NO2/c1-2-3-12-27(13-14-4-10-17(28)11-5-14)16-8-6-15(7-9-16)18(29,19(21,22)23)20(24,25)26/h4-11,28-29H,2-3,12-13H2,1H3
InChIKeyPZIHTPUCJUDWOV-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.51
Rot. Bonds7

About 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol

4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol (PubChem CID 15953841) has the molecular formula C20H21F6NO2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol
PubChem CID15953841
Molecular FormulaC20H21F6NO2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol
SMILESCCCCN(Cc1ccc(O)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6NO2/c1-2-3-12-27(13-14-4-10-17(28)11-5-14)16-8-6-15(7-9-16)18(29,19(21,22)23)20(24,25)26/h4-11,28-29H,2-3,12-13H2,1H3
InChIKeyPZIHTPUCJUDWOV-UHFFFAOYSA-N
XLogP5.51
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol?
The IUPAC name of 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol (CID 15953841) is 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol.
What is the SMILES notation for 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol?
The canonical SMILES for 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol is CCCCN(Cc1ccc(O)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol?
The InChIKey is PZIHTPUCJUDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO2/c1-2-3-12-27(13-14-4-10-17(28)11-5-14)16-8-6-15(7-9-16)18(29,19(21,22)23)20(24,25)26/h4-11,28-29H,2-3,12-13H2,1H3.
What are the key properties of 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol?
4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol has a molecular weight of 421.38 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-butyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]phenol is sourced from PubChem (CID 15953841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).