methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate

C10H10F3N3O4 — CID 106748979

IUPACmethyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
SMILESCOC(=O)C(C)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O4/c1-5(9(17)20-2)15-6-3-8(10(11,12)13)14-4-7(6)16(18)19/h3-5H,1-2H3,(H,14,15)
InChIKeyVUCVREPIUFAWSX-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate

methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate (PubChem CID 106748979) has the molecular formula C10H10F3N3O4 and a molecular weight of 293.20 g/mol. Its IUPAC name is methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
PubChem CID106748979
Molecular FormulaC10H10F3N3O4
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
SMILESCOC(=O)C(C)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O4/c1-5(9(17)20-2)15-6-3-8(10(11,12)13)14-4-7(6)16(18)19/h3-5H,1-2H3,(H,14,15)
InChIKeyVUCVREPIUFAWSX-UHFFFAOYSA-N
XLogP1.98
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate?
The IUPAC name of methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate (CID 106748979) is methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate is COC(=O)C(C)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate?
The InChIKey is VUCVREPIUFAWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4/c1-5(9(17)20-2)15-6-3-8(10(11,12)13)14-4-7(6)16(18)19/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate?
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate has a molecular weight of 293.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate is sourced from PubChem (CID 106748979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).