3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid

C7H10F3NO2 — CID 79790948

IUPAC3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h3,11H,1,4H2,2H3,(H,12,13)
InChIKeyMZPQVCZZHXDLGP-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.17
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid (PubChem CID 79790948) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid
PubChem CID79790948
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid
SMILESC=CCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h3,11H,1,4H2,2H3,(H,12,13)
InChIKeyMZPQVCZZHXDLGP-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid (CID 79790948) is 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid is C=CCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid?
The InChIKey is MZPQVCZZHXDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-4-11-6(2,5(12)13)7(8,9)10/h3,11H,1,4H2,2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(prop-2-enylamino)propanoic acid is sourced from PubChem (CID 79790948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).