2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid

C16H15F5N2O3 — CID 67895119

IUPAC2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1cccc(C(F)(F)F)n1)C(=O)O.Nc1ccc(F)cc1F
InChIInChI=1S/C10H10F3NO3.C6H5F2N/c1-2-6(9(15)16)17-8-5-3-4-7(14-8)10(11,12)13;7-4-1-2-6(9)5(8)3-4/h3-6H,2H2,1H3,(H,15,16);1-3H,9H2
InChIKeyKSCJMZLYRRUDGR-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.89
Rot. Bonds4

About 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid

2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid (PubChem CID 67895119) has the molecular formula C16H15F5N2O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
PubChem CID67895119
Molecular FormulaC16H15F5N2O3
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Name2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1cccc(C(F)(F)F)n1)C(=O)O.Nc1ccc(F)cc1F
InChIInChI=1S/C10H10F3NO3.C6H5F2N/c1-2-6(9(15)16)17-8-5-3-4-7(14-8)10(11,12)13;7-4-1-2-6(9)5(8)3-4/h3-6H,2H2,1H3,(H,15,16);1-3H,9H2
InChIKeyKSCJMZLYRRUDGR-UHFFFAOYSA-N
XLogP3.89
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid (CID 67895119) is 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid is CCC(Oc1cccc(C(F)(F)F)n1)C(=O)O.Nc1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
The InChIKey is KSCJMZLYRRUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3.C6H5F2N/c1-2-6(9(15)16)17-8-5-3-4-7(14-8)10(11,12)13;7-4-1-2-6(9)5(8)3-4/h3-6H,2H2,1H3,(H,15,16);1-3H,9H2.
What are the key properties of 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid?
2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid has a molecular weight of 378.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 67895119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).