2-(N,2,3-trifluoroanilino)prop-2-enoic acid

C9H6F3NO2 — CID 151159871

IUPAC2-(N,2,3-trifluoroanilino)prop-2-enoic acid
SMILESC=C(C(=O)O)N(F)c1cccc(F)c1F
InChIInChI=1S/C9H6F3NO2/c1-5(9(14)15)13(12)7-4-2-3-6(10)8(7)11/h2-4H,1H2,(H,14,15)
InChIKeyNAAOITSLMLBGNL-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.25
Rot. Bonds3

About 2-(N,2,3-trifluoroanilino)prop-2-enoic acid

2-(N,2,3-trifluoroanilino)prop-2-enoic acid (PubChem CID 151159871) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 2-(N,2,3-trifluoroanilino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(N,2,3-trifluoroanilino)prop-2-enoic acid
PubChem CID151159871
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name2-(N,2,3-trifluoroanilino)prop-2-enoic acid
SMILESC=C(C(=O)O)N(F)c1cccc(F)c1F
InChIInChI=1S/C9H6F3NO2/c1-5(9(14)15)13(12)7-4-2-3-6(10)8(7)11/h2-4H,1H2,(H,14,15)
InChIKeyNAAOITSLMLBGNL-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea
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2-(2,3-difluorophenyl)acetic acid;hydrochloride
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4-(2,3-difluorophenyl)-4-hydroxybutanoic acid
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2-(2,3-difluorophenyl)ethyl-methylcarbamic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(N,2,3-trifluoroanilino)prop-2-enoic acid?
The IUPAC name of 2-(N,2,3-trifluoroanilino)prop-2-enoic acid (CID 151159871) is 2-(N,2,3-trifluoroanilino)prop-2-enoic acid.
What is the SMILES notation for 2-(N,2,3-trifluoroanilino)prop-2-enoic acid?
The canonical SMILES for 2-(N,2,3-trifluoroanilino)prop-2-enoic acid is C=C(C(=O)O)N(F)c1cccc(F)c1F.
What is the InChIKey of 2-(N,2,3-trifluoroanilino)prop-2-enoic acid?
The InChIKey is NAAOITSLMLBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c1-5(9(14)15)13(12)7-4-2-3-6(10)8(7)11/h2-4H,1H2,(H,14,15).
What are the key properties of 2-(N,2,3-trifluoroanilino)prop-2-enoic acid?
2-(N,2,3-trifluoroanilino)prop-2-enoic acid has a molecular weight of 217.15 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,2,3-trifluoroanilino)prop-2-enoic acid is sourced from PubChem (CID 151159871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).