3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol

C16H14F5NO3 — CID 168594583

IUPAC3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H14F5NO3/c17-13-4-9(16(19,20)21)5-14(18)15(13)25-12-3-1-2-10(6-12)22-7-11(24)8-23/h1-6,11,22-24H,7-8H2
InChIKeyINBQHHJYMFNLPM-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.54
Rot. Bonds6

About 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol

3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol (PubChem CID 168594583) has the molecular formula C16H14F5NO3 and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
PubChem CID168594583
Molecular FormulaC16H14F5NO3
Molecular Weight363.28 g/mol
Exact Mass363.09
IUPAC Name3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H14F5NO3/c17-13-4-9(16(19,20)21)5-14(18)15(13)25-12-3-1-2-10(6-12)22-7-11(24)8-23/h1-6,11,22-24H,7-8H2
InChIKeyINBQHHJYMFNLPM-UHFFFAOYSA-N
XLogP3.54
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
CID 168594104
1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
CID 168640562
3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
CID 168593889
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
3-(3-cyclopentyloxyanilino)propane-1,2-diol
CID 168595070
1-chloro-3-(3-phenoxyanilino)propan-2-ol
CID 168636658
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenol
CID 14878507
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
CID 168640446
3-(3-methylanilino)propane-1,2-diol
CID 3016394
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol?
The IUPAC name of 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol (CID 168594583) is 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol is OCC(O)CNc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol?
The InChIKey is INBQHHJYMFNLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO3/c17-13-4-9(16(19,20)21)5-14(18)15(13)25-12-3-1-2-10(6-12)22-7-11(24)8-23/h1-6,11,22-24H,7-8H2.
What are the key properties of 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol?
3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol has a molecular weight of 363.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol is sourced from PubChem (CID 168594583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).