2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol

C26H28F3NO4 — CID 22283542

IUPAC2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c1-17(12-25(32)24(30)15-31)22-11-10-21(14-23(22)26(27,28)29)34-20-9-5-8-19(13-20)33-16-18-6-3-2-4-7-18/h2-11,13-14,17,24-25,31-32H,12,15-16,30H2,1H3
InChIKeyGFPIIZHRHXFQDH-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.25
Rot. Bonds10

About 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol

2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol (PubChem CID 22283542) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol
PubChem CID22283542
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C26H28F3NO4/c1-17(12-25(32)24(30)15-31)22-11-10-21(14-23(22)26(27,28)29)34-20-9-5-8-19(13-20)33-16-18-6-3-2-4-7-18/h2-11,13-14,17,24-25,31-32H,12,15-16,30H2,1H3
InChIKeyGFPIIZHRHXFQDH-UHFFFAOYSA-N
XLogP5.25
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol?
The IUPAC name of 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol (CID 22283542) is 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol.
What is the SMILES notation for 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol?
The canonical SMILES for 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol is CC(CC(O)C(N)CO)c1ccc(Oc2cccc(OCc3ccccc3)c2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol?
The InChIKey is GFPIIZHRHXFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-17(12-25(32)24(30)15-31)22-11-10-21(14-23(22)26(27,28)29)34-20-9-5-8-19(13-20)33-16-18-6-3-2-4-7-18/h2-11,13-14,17,24-25,31-32H,12,15-16,30H2,1H3.
What are the key properties of 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol?
2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol has a molecular weight of 475.51 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(3-phenylmethoxyphenoxy)-2-(trifluoromethyl)phenyl]hexane-1,3-diol is sourced from PubChem (CID 22283542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).