2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid

C6H8F3NO2 — CID 103235322

IUPAC2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12)2-10-3-6(7,8)9/h10H,1-3H2,(H,11,12)
InChIKeyDDMFQVLYWYGNCP-UHFFFAOYSA-N
MW183.13 g/mol
LogP0.78
Rot. Bonds4

About 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid

2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid (PubChem CID 103235322) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid
PubChem CID103235322
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO2/c1-4(5(11)12)2-10-3-6(7,8)9/h10H,1-3H2,(H,11,12)
InChIKeyDDMFQVLYWYGNCP-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid (CID 103235322) is 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid is C=C(CNCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid?
The InChIKey is DDMFQVLYWYGNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-4(5(11)12)2-10-3-6(7,8)9/h10H,1-3H2,(H,11,12).
What are the key properties of 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid?
2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103235322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).