1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H15F4NO2 — CID 171890738

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H15F4NO2/c1-17-5-4-10(18)11(19)8-6-7(13)2-3-9(8)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3
InChIKeyYNNGEQGCKREARB-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.85
Rot. Bonds5

About 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890738) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890738
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H15F4NO2/c1-17-5-4-10(18)11(19)8-6-7(13)2-3-9(8)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3
InChIKeyYNNGEQGCKREARB-UHFFFAOYSA-N
XLogP1.85
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129
4-(methylamino)-1-[4-(trifluoromethyl)-3-pyridinyl]butane-1,2-diol
CID 171890626
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890738) is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is YNNGEQGCKREARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-17-5-4-10(18)11(19)8-6-7(13)2-3-9(8)12(14,15)16/h2-3,6,10-11,17-19H,4-5H2,1H3.
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 281.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).