3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid

C8H8F3N3O2 — CID 79798895

IUPAC3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid
SMILESCC(Nc1ncccn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-7(5(15)16,8(9,10)11)14-6-12-3-2-4-13-6/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyGJWADSDODTXVEA-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.29
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid (PubChem CID 79798895) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid
PubChem CID79798895
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid
SMILESCC(Nc1ncccn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c1-7(5(15)16,8(9,10)11)14-6-12-3-2-4-13-6/h2-4H,1H3,(H,15,16)(H,12,13,14)
InChIKeyGJWADSDODTXVEA-UHFFFAOYSA-N
XLogP1.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 69377392
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CID 87223598
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CID 89350647
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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid (CID 79798895) is 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid is CC(Nc1ncccn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid?
The InChIKey is GJWADSDODTXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c1-7(5(15)16,8(9,10)11)14-6-12-3-2-4-13-6/h2-4H,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(pyrimidin-2-ylamino)propanoic acid is sourced from PubChem (CID 79798895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).