2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C12H17F2NO4 — CID 107850513

IUPAC2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1ccccc1OC(F)F
InChIInChI=1S/C12H17F2NO4/c13-11(14)19-10-4-2-1-3-9(10)5-15-12(6-16,7-17)8-18/h1-4,11,15-18H,5-8H2
InChIKeyKHGFAPCJTWKVOP-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.09
Rot. Bonds8

About 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107850513) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107850513
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCc1ccccc1OC(F)F
InChIInChI=1S/C12H17F2NO4/c13-11(14)19-10-4-2-1-3-9(10)5-15-12(6-16,7-17)8-18/h1-4,11,15-18H,5-8H2
InChIKeyKHGFAPCJTWKVOP-UHFFFAOYSA-N
XLogP0.09
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 43298345
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134
2-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylpentan-1-ol
CID 61247131
N-[[2-(difluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 83007673
1-[2-(difluoromethoxy)phenyl]-N-[(2,3-dimethylphenyl)methyl]methanamine
CID 60711287
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
3-cyclopentyl-N-[[2-(difluoromethoxy)phenyl]methyl]propanamide
CID 86915882
N-[[2-(difluoromethoxy)phenyl]methyl]-6,6,6-trifluorohexan-2-amine
CID 116534105
2-[[2-(difluoromethoxy)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 62022488
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107850513) is 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is KHGFAPCJTWKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c13-11(14)19-10-4-2-1-3-9(10)5-15-12(6-16,7-17)8-18/h1-4,11,15-18H,5-8H2.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 277.27 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107850513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).