3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol

C12H13F6NO3 — CID 168593889

IUPAC3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO3/c13-11(14,15)10(22,12(16,17)18)7-2-1-3-8(4-7)19-5-9(21)6-20/h1-4,9,19-22H,5-6H2
InChIKeyDMNBDXQKSVBYGT-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.76
Rot. Bonds5

About 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol

3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol (PubChem CID 168593889) has the molecular formula C12H13F6NO3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
PubChem CID168593889
Molecular FormulaC12H13F6NO3
Molecular Weight333.23 g/mol
Exact Mass333.08
IUPAC Name3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO3/c13-11(14,15)10(22,12(16,17)18)7-2-1-3-8(4-7)19-5-9(21)6-20/h1-4,9,19-22H,5-6H2
InChIKeyDMNBDXQKSVBYGT-UHFFFAOYSA-N
XLogP1.76
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylanilino)propane-1,2-diol
CID 3016394
3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
CID 168594583
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 155667025
[3-(2,3-dihydroxypropylamino)phenyl]urea
CID 23202913
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-(2,3-dihydroxypropylamino)-N'-hydroxybenzenecarboximidamide
CID 86661514
1-pyridin-2-yl-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)anilino]ethanol
CID 167747087
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
CID 168593844
3-[3-(2-methylphenyl)anilino]propane-1,2-diol
CID 168596529
N-[3-(2,3-dihydroxypropylamino)phenyl]cyclopropanesulfonamide
CID 168594420
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol (CID 168593889) is 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol is OCC(O)CNc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol?
The InChIKey is DMNBDXQKSVBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO3/c13-11(14,15)10(22,12(16,17)18)7-2-1-3-8(4-7)19-5-9(21)6-20/h1-4,9,19-22H,5-6H2.
What are the key properties of 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol?
3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol has a molecular weight of 333.23 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168593889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).