2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid

C8H12F3NO2 — CID 103264939

IUPAC2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-5(2)12-4-6(7(13)14)8(9,10)11/h3,5-6,12H,1,4H2,2H3,(H,13,14)
InChIKeyMUKXDUKHAHBHCQ-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.41
Rot. Bonds5

About 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103264939) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103264939
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-3-5(2)12-4-6(7(13)14)8(9,10)11/h3,5-6,12H,1,4H2,2H3,(H,13,14)
InChIKeyMUKXDUKHAHBHCQ-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.41
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 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103264939) is 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid is C=CC(C)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MUKXDUKHAHBHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-3-5(2)12-4-6(7(13)14)8(9,10)11/h3,5-6,12H,1,4H2,2H3,(H,13,14).
What are the key properties of 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-en-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103264939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).