2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid

C7H10F3NO2 — CID 103250350

IUPAC2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(6(12)13)4-11-3-2-7(8,9)10/h11H,1-4H2,(H,12,13)
InChIKeyHZZVUKURZBPTAE-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.17
Rot. Bonds5

About 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid

2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid (PubChem CID 103250350) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid
PubChem CID103250350
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-5(6(12)13)4-11-3-2-7(8,9)10/h11H,1-4H2,(H,12,13)
InChIKeyHZZVUKURZBPTAE-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid (CID 103250350) is 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid is C=C(CNCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid?
The InChIKey is HZZVUKURZBPTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-5(6(12)13)4-11-3-2-7(8,9)10/h11H,1-4H2,(H,12,13).
What are the key properties of 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid?
2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoropropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103250350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).