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

C8H14F3NO4 — CID 103261500

IUPAC2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(CO)(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4/c1-7(3-13,4-14)12-2-5(6(15)16)8(9,10)11/h5,12-14H,2-4H2,1H3,(H,15,16)
InChIKeyFDMVEKFWYNTOAO-UHFFFAOYSA-N
MW245.20 g/mol
LogP-0.42
Rot. Bonds6

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

2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103261500) has the molecular formula C8H14F3NO4 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103261500
Molecular FormulaC8H14F3NO4
Molecular Weight245.20 g/mol
Exact Mass245.09
IUPAC Name2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(CO)(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4/c1-7(3-13,4-14)12-2-5(6(15)16)8(9,10)11/h5,12-14H,2-4H2,1H3,(H,15,16)
InChIKeyFDMVEKFWYNTOAO-UHFFFAOYSA-N
XLogP-0.42
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid (CID 103261500) is 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is CC(CO)(CO)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is FDMVEKFWYNTOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4/c1-7(3-13,4-14)12-2-5(6(15)16)8(9,10)11/h5,12-14H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 245.20 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103261500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).