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

C10H16F3NO3 — CID 106402109

IUPAC2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CCCOCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-3-5-17-6-4-14-7-8(9(15)16)10(11,12)13/h2,8,14H,1,3-7H2,(H,15,16)
InChIKeyMPAONNYFMRKWFG-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.43
Rot. Bonds9

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

2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 106402109) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID106402109
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESC=CCCOCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-3-5-17-6-4-14-7-8(9(15)16)10(11,12)13/h2,8,14H,1,3-7H2,(H,15,16)
InChIKeyMPAONNYFMRKWFG-UHFFFAOYSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 106402109) is 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid is C=CCCOCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MPAONNYFMRKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-3-5-17-6-4-14-7-8(9(15)16)10(11,12)13/h2,8,14H,1,3-7H2,(H,15,16).
What are the key properties of 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-but-3-enoxyethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 106402109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).