(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol

C10H11F4NO2 — CID 162623169

IUPAC(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESN[C@@H](CO)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H11F4NO2/c11-7-2-1-5(10(12,13)14)3-6(7)9(17)8(15)4-16/h1-3,8-9,16-17H,4,15H2/t8-,9?/m0/s1
InChIKeyQOKGUAVYOOFAGR-IENPIDJESA-N
MW253.19 g/mol
LogP1.20
Rot. Bonds3

About (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol

(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol (PubChem CID 162623169) has the molecular formula C10H11F4NO2 and a molecular weight of 253.19 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
PubChem CID162623169
Molecular FormulaC10H11F4NO2
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESN[C@@H](CO)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H11F4NO2/c11-7-2-1-5(10(12,13)14)3-6(7)9(17)8(15)4-16/h1-3,8-9,16-17H,4,15H2/t8-,9?/m0/s1
InChIKeyQOKGUAVYOOFAGR-IENPIDJESA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 171237792
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
(3S)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171242854
(1R,3R)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237638
(1R)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242848
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171209518
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1R,3S)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol?
The IUPAC name of (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol (CID 162623169) is (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol.
What is the SMILES notation for (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol?
The canonical SMILES for (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol is N[C@@H](CO)C(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol?
The InChIKey is QOKGUAVYOOFAGR-IENPIDJESA-N. The full InChI is InChI=1S/C10H11F4NO2/c11-7-2-1-5(10(12,13)14)3-6(7)9(17)8(15)4-16/h1-3,8-9,16-17H,4,15H2/t8-,9?/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol?
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol has a molecular weight of 253.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 162623169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).