2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C7H9ClF3NO2 — CID 79789188

IUPAC2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=C(Cl)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO2/c1-4(8)3-12-6(2,5(13)14)7(9,10)11/h12H,1,3H2,2H3,(H,13,14)
InChIKeyGECOUFMRPQPSEP-UHFFFAOYSA-N
MW231.60 g/mol
LogP1.73
Rot. Bonds4

About 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789188) has the molecular formula C7H9ClF3NO2 and a molecular weight of 231.60 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789188
Molecular FormulaC7H9ClF3NO2
Molecular Weight231.60 g/mol
Exact Mass231.03
IUPAC Name2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=C(Cl)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9ClF3NO2/c1-4(8)3-12-6(2,5(13)14)7(9,10)11/h12H,1,3H2,2H3,(H,13,14)
InChIKeyGECOUFMRPQPSEP-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.60
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789188) is 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid is C=C(Cl)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is GECOUFMRPQPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3NO2/c1-4(8)3-12-6(2,5(13)14)7(9,10)11/h12H,1,3H2,2H3,(H,13,14).
What are the key properties of 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 231.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).