(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol

C12H17F2NO3 — CID 70233152

IUPAC(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol
SMILESCOCC[C@@H](O)[C@@H](N)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO3/c1-17-3-2-12(16)11(15)7-18-10-5-8(13)4-9(14)6-10/h4-6,11-12,16H,2-3,7,15H2,1H3/t11-,12+/m0/s1
InChIKeyMACSHDZFGUBEEN-NWDGAFQWSA-N
MW261.27 g/mol
LogP1.07
Rot. Bonds7

About (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol

(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol (PubChem CID 70233152) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol
PubChem CID70233152
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol
SMILESCOCC[C@@H](O)[C@@H](N)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO3/c1-17-3-2-12(16)11(15)7-18-10-5-8(13)4-9(14)6-10/h4-6,11-12,16H,2-3,7,15H2,1H3/t11-,12+/m0/s1
InChIKeyMACSHDZFGUBEEN-NWDGAFQWSA-N
XLogP1.07
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol?
The IUPAC name of (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol (CID 70233152) is (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol.
What is the SMILES notation for (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol?
The canonical SMILES for (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol is COCC[C@@H](O)[C@@H](N)COc1cc(F)cc(F)c1.
What is the InChIKey of (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol?
The InChIKey is MACSHDZFGUBEEN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-17-3-2-12(16)11(15)7-18-10-5-8(13)4-9(14)6-10/h4-6,11-12,16H,2-3,7,15H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol?
(2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol has a molecular weight of 261.27 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(3,5-difluorophenoxy)-5-methoxypentan-3-ol is sourced from PubChem (CID 70233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).