N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C10H12F3N3O4S — CID 106749372

IUPACN-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(CS(C)(=O)=O)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-6(5-21(2,19)20)15-7-3-9(10(11,12)13)14-4-8(7)16(17)18/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyQFQZYHZGJVKQME-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.85
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749372) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749372
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(CS(C)(=O)=O)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12F3N3O4S/c1-6(5-21(2,19)20)15-7-3-9(10(11,12)13)14-4-8(7)16(17)18/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyQFQZYHZGJVKQME-UHFFFAOYSA-N
XLogP1.85
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.85
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]propan-1-ol
CID 106748977
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-1-ol
CID 106749647
methyl 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanoate
CID 106748979
N-hex-1-yn-3-yl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106231519
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749372) is N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is CC(CS(C)(=O)=O)Nc1cc(C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is QFQZYHZGJVKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c1-6(5-21(2,19)20)15-7-3-9(10(11,12)13)14-4-8(7)16(17)18/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 327.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).