(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol

C14H21F2NO2 — CID 11184883

IUPAC(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol
SMILESCCCC[C@@H](O)[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2NO2/c1-2-3-4-13(18)14(19)12(17)7-9-5-10(15)8-11(16)6-9/h5-6,8,12-14,18-19H,2-4,7,17H2,1H3/t12-,13+,14+/m0/s1
InChIKeyDGPBCNPBWYHUAL-BFHYXJOUSA-N
MW273.32 g/mol
LogP1.75
Rot. Bonds7

About (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol

(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol (PubChem CID 11184883) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol
PubChem CID11184883
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC Name(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol
SMILESCCCC[C@@H](O)[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H21F2NO2/c1-2-3-4-13(18)14(19)12(17)7-9-5-10(15)8-11(16)6-9/h5-6,8,12-14,18-19H,2-4,7,17H2,1H3/t12-,13+,14+/m0/s1
InChIKeyDGPBCNPBWYHUAL-BFHYXJOUSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24761798
(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 118707316
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
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CID 22284216
2-Amino-3-(4-fluorophenyl)propan-1-ol
CID 3048998
(2S,3S)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11623472
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
1-Propanol, 2-amino-3-(o-fluorophenyl)-, hydrochloride
CID 3048994
2-Amino-3-(3-fluorophenyl)propan-1-ol--hydrogen chloride (1/1)
CID 3048996
2-Amino-3-(3-fluorophenyl)propan-1-ol
CID 3048997
1-Amino-5-phenylpentan-3-ol
CID 22677785

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol?
The IUPAC name of (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol (CID 11184883) is (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol.
What is the SMILES notation for (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol?
The canonical SMILES for (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol is CCCC[C@@H](O)[C@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol?
The InChIKey is DGPBCNPBWYHUAL-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-2-3-4-13(18)14(19)12(17)7-9-5-10(15)8-11(16)6-9/h5-6,8,12-14,18-19H,2-4,7,17H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol?
(2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol has a molecular weight of 273.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-amino-1-(3,5-difluorophenyl)octane-3,4-diol is sourced from PubChem (CID 11184883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).