2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H19F6NO2 — CID 11661439

IUPAC2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F6NO2/c1-2-26(12-16(27)13-6-4-3-5-7-13)15-10-8-14(9-11-15)17(28,18(20,21)22)19(23,24)25/h3-11,16,27-28H,2,12H2,1H3
InChIKeyAQQQQVJBCMSSHB-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11661439) has the molecular formula C19H19F6NO2 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11661439
Molecular FormulaC19H19F6NO2
Molecular Weight407.35 g/mol
Exact Mass407.13
IUPAC Name2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H19F6NO2/c1-2-26(12-16(27)13-6-4-3-5-7-13)15-10-8-14(9-11-15)17(28,18(20,21)22)19(23,24)25/h3-11,16,27-28H,2,12H2,1H3
InChIKeyAQQQQVJBCMSSHB-UHFFFAOYSA-N
XLogP4.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.56
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 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11661439) is 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AQQQQVJBCMSSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO2/c1-2-26(12-16(27)13-6-4-3-5-7-13)15-10-8-14(9-11-15)17(28,18(20,21)22)19(23,24)25/h3-11,16,27-28H,2,12H2,1H3.
What are the key properties of 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 407.35 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-(2-hydroxy-2-phenylethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11661439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).