3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol

C16H12F7NO3 — CID 168594104

IUPAC3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)cc1F
InChIInChI=1S/C16H12F7NO3/c17-9-3-10(18)14(4-13(9)24-5-8(26)6-25)27-15-11(19)1-7(2-12(15)20)16(21,22)23/h1-4,8,24-26H,5-6H2
InChIKeyYDHGCMSWESJIDZ-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.82
Rot. Bonds6

About 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol

3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol (PubChem CID 168594104) has the molecular formula C16H12F7NO3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
PubChem CID168594104
Molecular FormulaC16H12F7NO3
Molecular Weight399.26 g/mol
Exact Mass399.07
IUPAC Name3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)cc1F
InChIInChI=1S/C16H12F7NO3/c17-9-3-10(18)14(4-13(9)24-5-8(26)6-25)27-15-11(19)1-7(2-12(15)20)16(21,22)23/h1-4,8,24-26H,5-6H2
InChIKeyYDHGCMSWESJIDZ-UHFFFAOYSA-N
XLogP3.82
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]propane-1,2-diol
CID 168594583
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
CID 168640446
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
1-[3-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-3-chloropropan-2-ol
CID 168640562
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
1-[2-fluoro-4-(trifluoromethyl)anilino]pentan-2-ol
CID 113236994
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
1-[2-fluoro-5-(trifluoromethyl)anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 63036846
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol?
The IUPAC name of 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol (CID 168594104) is 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol?
The canonical SMILES for 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol is OCC(O)CNc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(F)cc1F.
What is the InChIKey of 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol?
The InChIKey is YDHGCMSWESJIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7NO3/c17-9-3-10(18)14(4-13(9)24-5-8(26)6-25)27-15-11(19)1-7(2-12(15)20)16(21,22)23/h1-4,8,24-26H,5-6H2.
What are the key properties of 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol?
3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol has a molecular weight of 399.26 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoroanilino]propane-1,2-diol is sourced from PubChem (CID 168594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).