5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid

C11H12F3N3O4 — CID 106748628

IUPAC5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)9-5-7(8(6-16-9)17(20)21)15-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,15,16)(H,18,19)
InChIKeyBMTRYBLMVNEVIM-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.68
Rot. Bonds7

About 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid

5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid (PubChem CID 106748628) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
PubChem CID106748628
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)9-5-7(8(6-16-9)17(20)21)15-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,15,16)(H,18,19)
InChIKeyBMTRYBLMVNEVIM-UHFFFAOYSA-N
XLogP2.68
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967

Frequently Asked Questions

What is the IUPAC name of 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid?
The IUPAC name of 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid (CID 106748628) is 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid?
The canonical SMILES for 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid is O=C(O)CCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid?
The InChIKey is BMTRYBLMVNEVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)9-5-7(8(6-16-9)17(20)21)15-4-2-1-3-10(18)19/h5-6H,1-4H2,(H,15,16)(H,18,19).
What are the key properties of 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid?
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid has a molecular weight of 307.23 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid is sourced from PubChem (CID 106748628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).