2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H21F6NO — CID 25107513

IUPAC2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6NO/c1-2-3-13-27(14-15-7-5-4-6-8-15)17-11-9-16(10-12-17)18(28,19(21,22)23)20(24,25)26/h4-12,28H,2-3,13-14H2,1H3
InChIKeyFXKCJMNHVGXENM-UHFFFAOYSA-N
MW405.38 g/mol
LogP5.81
Rot. Bonds7

About 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 25107513) has the molecular formula C20H21F6NO and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID25107513
Molecular FormulaC20H21F6NO
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H21F6NO/c1-2-3-13-27(14-15-7-5-4-6-8-15)17-11-9-16(10-12-17)18(28,19(21,22)23)20(24,25)26/h4-12,28H,2-3,13-14H2,1H3
InChIKeyFXKCJMNHVGXENM-UHFFFAOYSA-N
XLogP5.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 25107513) is 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FXKCJMNHVGXENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO/c1-2-3-13-27(14-15-7-5-4-6-8-15)17-11-9-16(10-12-17)18(28,19(21,22)23)20(24,25)26/h4-12,28H,2-3,13-14H2,1H3.
What are the key properties of 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 405.38 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(butyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 25107513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).