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

C22H25F6NO2 — CID 44568830

IUPAC2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCN(Cc1cccc(CCO)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H25F6NO2/c1-2-3-12-29(15-17-6-4-5-16(14-17)11-13-30)19-9-7-18(8-10-19)20(31,21(23,24)25)22(26,27)28/h4-10,14,30-31H,2-3,11-13,15H2,1H3
InChIKeyYGEIBYBALYPULP-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.34
Rot. Bonds9

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

2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 44568830) has the molecular formula C22H25F6NO2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID44568830
Molecular FormulaC22H25F6NO2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCN(Cc1cccc(CCO)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H25F6NO2/c1-2-3-12-29(15-17-6-4-5-16(14-17)11-13-30)19-9-7-18(8-10-19)20(31,21(23,24)25)22(26,27)28/h4-10,14,30-31H,2-3,11-13,15H2,1H3
InChIKeyYGEIBYBALYPULP-UHFFFAOYSA-N
XLogP5.34
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.34
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-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 44568830) is 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCCN(Cc1cccc(CCO)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is YGEIBYBALYPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO2/c1-2-3-12-29(15-17-6-4-5-16(14-17)11-13-30)19-9-7-18(8-10-19)20(31,21(23,24)25)22(26,27)28/h4-10,14,30-31H,2-3,11-13,15H2,1H3.
What are the key properties of 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 449.44 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[[3-(2-hydroxyethyl)phenyl]methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 44568830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).