3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid

C6H9F3N2O3 — CID 13313791

IUPAC3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-10-5(14)11-2-3(4(12)13)6(7,8)9/h3H,2H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyNQAFASZMYRUQGC-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.18
Rot. Bonds3

About 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid (PubChem CID 13313791) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid
PubChem CID13313791
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-10-5(14)11-2-3(4(12)13)6(7,8)9/h3H,2H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyNQAFASZMYRUQGC-UHFFFAOYSA-N
XLogP0.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid (CID 13313791) is 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid is CNC(=O)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid?
The InChIKey is NQAFASZMYRUQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3/c1-10-5(14)11-2-3(4(12)13)6(7,8)9/h3H,2H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid has a molecular weight of 214.14 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(methylcarbamoylamino)methyl]propanoic acid is sourced from PubChem (CID 13313791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).