3-(2,3,5-trifluoroanilino)butanoic acid

C10H10F3NO2 — CID 62810258

IUPAC3-(2,3,5-trifluoroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-5(2-9(15)16)14-8-4-6(11)3-7(12)10(8)13/h3-5,14H,2H2,1H3,(H,15,16)
InChIKeyQDDCGMGRRRJOLT-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.38
Rot. Bonds4

About 3-(2,3,5-trifluoroanilino)butanoic acid

3-(2,3,5-trifluoroanilino)butanoic acid (PubChem CID 62810258) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-(2,3,5-trifluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-(2,3,5-trifluoroanilino)butanoic acid
PubChem CID62810258
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-(2,3,5-trifluoroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C10H10F3NO2/c1-5(2-9(15)16)14-8-4-6(11)3-7(12)10(8)13/h3-5,14H,2H2,1H3,(H,15,16)
InChIKeyQDDCGMGRRRJOLT-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
3-(2,3,5-trifluoroanilino)butanenitrile
CID 62811152
2-methyl-3-(2,3,5-trifluoroanilino)propanoic acid
CID 62810259
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 62811459
2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 62813246
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
2-phenyl-2-(2,3,5-trifluoroanilino)acetic acid
CID 103249643
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
1-fluoro-2-(2,3,5-trifluorophenyl)hydrazine;oxalic acid
CID 174887375
2,3,5-trifluoro-N-(2-methylpropyl)aniline
CID 62811497

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trifluoroanilino)butanoic acid?
The IUPAC name of 3-(2,3,5-trifluoroanilino)butanoic acid (CID 62810258) is 3-(2,3,5-trifluoroanilino)butanoic acid.
What is the SMILES notation for 3-(2,3,5-trifluoroanilino)butanoic acid?
The canonical SMILES for 3-(2,3,5-trifluoroanilino)butanoic acid is CC(CC(=O)O)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 3-(2,3,5-trifluoroanilino)butanoic acid?
The InChIKey is QDDCGMGRRRJOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5(2-9(15)16)14-8-4-6(11)3-7(12)10(8)13/h3-5,14H,2H2,1H3,(H,15,16).
What are the key properties of 3-(2,3,5-trifluoroanilino)butanoic acid?
3-(2,3,5-trifluoroanilino)butanoic acid has a molecular weight of 233.19 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trifluoroanilino)butanoic acid is sourced from PubChem (CID 62810258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).