2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H15F2NO4 — CID 107850693

IUPAC2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H15F2NO4/c12-8-1-7(2-9(13)10(8)18)3-14-11(4-15,5-16)6-17/h1-2,14-18H,3-6H2
InChIKeyTUDOJKQBSZOXCV-UHFFFAOYSA-N
MW263.24 g/mol
LogP-0.52
Rot. Bonds6

About 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850693) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850693
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H15F2NO4/c12-8-1-7(2-9(13)10(8)18)3-14-11(4-15,5-16)6-17/h1-2,14-18H,3-6H2
InChIKeyTUDOJKQBSZOXCV-UHFFFAOYSA-N
XLogP-0.52
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850289
2,6-difluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
CID 79832225
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851137
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
CID 103880650
2-methyl-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 63050676
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
2,6-difluoro-4-[(methoxyamino)methyl]phenol
CID 82707251
2-(benzylamino)-3-fluoro-2-(fluoromethyl)propan-1-ol
CID 11769859
2,6-difluoro-4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 103924370
2,6-difluoro-4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]phenol
CID 103854738
2,6-difluoro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115680075

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107850693) is 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is TUDOJKQBSZOXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO4/c12-8-1-7(2-9(13)10(8)18)3-14-11(4-15,5-16)6-17/h1-2,14-18H,3-6H2.
What are the key properties of 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 263.24 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).