2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H15F4NO3 — CID 107851137

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO3/c13-10-2-1-8(3-9(10)12(14,15)16)4-17-11(5-18,6-19)7-20/h1-3,17-20H,4-7H2
InChIKeyCNGXATXTRKODTF-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.65
Rot. Bonds6

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107851137) has the molecular formula C12H15F4NO3 and a molecular weight of 297.25 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107851137
Molecular FormulaC12H15F4NO3
Molecular Weight297.25 g/mol
Exact Mass297.10
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F4NO3/c13-10-2-1-8(3-9(10)12(14,15)16)4-17-11(5-18,6-19)7-20/h1-3,17-20H,4-7H2
InChIKeyCNGXATXTRKODTF-UHFFFAOYSA-N
XLogP0.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850289
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850693
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-en-1-amine
CID 103527880
3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 143164725
2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
CID 103880650
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107851137) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CNGXATXTRKODTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO3/c13-10-2-1-8(3-9(10)12(14,15)16)4-17-11(5-18,6-19)7-20/h1-3,17-20H,4-7H2.
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 297.25 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107851137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).