(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol

C11H13F4NO2 — CID 59073795

IUPAC(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol
SMILESCC[C@H](N)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H13F4NO2/c1-2-7(16)8(17)4-18-11-9(14)5(12)3-6(13)10(11)15/h3,7-8,17H,2,4,16H2,1H3/t7-,8?/m0/s1
InChIKeyUPGBXENLXFWGGU-JAMMHHFISA-N
MW267.22 g/mol
LogP1.72
Rot. Bonds5

About (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol

(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol (PubChem CID 59073795) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol.

Molecular Properties

Compound Name(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol
PubChem CID59073795
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol
SMILESCC[C@H](N)C(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H13F4NO2/c1-2-7(16)8(17)4-18-11-9(14)5(12)3-6(13)10(11)15/h3,7-8,17H,2,4,16H2,1H3/t7-,8?/m0/s1
InChIKeyUPGBXENLXFWGGU-JAMMHHFISA-N
XLogP1.72
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol?
The IUPAC name of (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol (CID 59073795) is (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol.
What is the SMILES notation for (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol?
The canonical SMILES for (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol is CC[C@H](N)C(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol?
The InChIKey is UPGBXENLXFWGGU-JAMMHHFISA-N. The full InChI is InChI=1S/C11H13F4NO2/c1-2-7(16)8(17)4-18-11-9(14)5(12)3-6(13)10(11)15/h3,7-8,17H,2,4,16H2,1H3/t7-,8?/m0/s1.
What are the key properties of (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol?
(3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol has a molecular weight of 267.22 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-ol is sourced from PubChem (CID 59073795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).