2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid

C8H14F3NO5 — CID 107853907

IUPAC2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC(CO)(CO)CO)C(F)(F)F
InChIInChI=1S/C8H14F3NO5/c9-8(10,11)5(6(16)17)1-12-7(2-13,3-14)4-15/h5,12-15H,1-4H2,(H,16,17)
InChIKeyXVAZMADJOCLOAN-UHFFFAOYSA-N
MW261.20 g/mol
LogP-1.45
Rot. Bonds7

About 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid

2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 107853907) has the molecular formula C8H14F3NO5 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID107853907
Molecular FormulaC8H14F3NO5
Molecular Weight261.20 g/mol
Exact Mass261.08
IUPAC Name2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC(CO)(CO)CO)C(F)(F)F
InChIInChI=1S/C8H14F3NO5/c9-8(10,11)5(6(16)17)1-12-7(2-13,3-14)4-15/h5,12-15H,1-4H2,(H,16,17)
InChIKeyXVAZMADJOCLOAN-UHFFFAOYSA-N
XLogP-1.45
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid (CID 107853907) is 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNC(CO)(CO)CO)C(F)(F)F.
What is the InChIKey of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is XVAZMADJOCLOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5/c9-8(10,11)5(6(16)17)1-12-7(2-13,3-14)4-15/h5,12-15H,1-4H2,(H,16,17).
What are the key properties of 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 261.20 g/mol, XLogP of -1.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 107853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).