2-(2,3,4-trifluoro-N-methylanilino)propanoic acid

C10H10F3NO2 — CID 67367878

IUPAC2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-5(10(15)16)14(2)7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H,15,16)
InChIKeyXMAWWCQAZMERRF-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.01
Rot. Bonds3

About 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid

2-(2,3,4-trifluoro-N-methylanilino)propanoic acid (PubChem CID 67367878) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
PubChem CID67367878
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-5(10(15)16)14(2)7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H,15,16)
InChIKeyXMAWWCQAZMERRF-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856
2-[(2,6-difluorobenzoyl)-methylamino]propanoic acid
CID 62627432
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
CID 100522260
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid?
The IUPAC name of 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid (CID 67367878) is 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid.
What is the SMILES notation for 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid?
The canonical SMILES for 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid is CC(C(=O)O)N(C)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid?
The InChIKey is XMAWWCQAZMERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5(10(15)16)14(2)7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid?
2-(2,3,4-trifluoro-N-methylanilino)propanoic acid has a molecular weight of 233.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluoro-N-methylanilino)propanoic acid is sourced from PubChem (CID 67367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).