N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C11H14F3N3O3S — CID 106749635

IUPACN-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C11H14F3N3O3S/c1-7(21(2)20)3-4-15-8-5-10(11(12,13)14)16-6-9(8)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyIZFDKJYKYVPCFT-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.58
Rot. Bonds6

About N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749635) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749635
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC NameN-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC(CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C11H14F3N3O3S/c1-7(21(2)20)3-4-15-8-5-10(11(12,13)14)16-6-9(8)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyIZFDKJYKYVPCFT-UHFFFAOYSA-N
XLogP2.58
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-methoxy-4-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106832593
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-(5-methoxypentyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832565
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106748977
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
5-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]pentanoic acid
CID 106748628
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583
N-(1-methylsulfonylpropan-2-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749372
2-[2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]ethoxy]acetic acid
CID 106748637
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749635) is N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is CC(CCNc1cc(C(F)(F)F)ncc1[N+](=O)[O-])S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is IZFDKJYKYVPCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-7(21(2)20)3-4-15-8-5-10(11(12,13)14)16-6-9(8)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 325.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).