N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H16F3N3O3 — CID 106832565

IUPACN-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCOCCCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O3/c1-21-6-4-2-3-5-16-9-7-11(12(13,14)15)17-8-10(9)18(19)20/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLTQGHAACSBWTJG-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.24
Rot. Bonds8

About N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106832565) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106832565
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCOCCCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O3/c1-21-6-4-2-3-5-16-9-7-11(12(13,14)15)17-8-10(9)18(19)20/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLTQGHAACSBWTJG-UHFFFAOYSA-N
XLogP3.24
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
4-N-(2-methoxyethyl)-5-nitropyridine-2,4-diamine
CID 130469784
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106832565) is N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is COCCCCCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is LTQGHAACSBWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-21-6-4-2-3-5-16-9-7-11(12(13,14)15)17-8-10(9)18(19)20/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 307.27 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106832565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).