N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C12H14F3N3O2S — CID 106749480

IUPACN-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C12H14F3N3O2S/c1-11(3-2-4-21-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeySVMMFVQVAHOMJU-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.71
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749480) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749480
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C12H14F3N3O2S/c1-11(3-2-4-21-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeySVMMFVQVAHOMJU-UHFFFAOYSA-N
XLogP3.71
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.71
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

N-[(2-methyloxolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749454
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
CID 80708827
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
1-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butan-2-ol
CID 106749637
N-cyclopropyl-N'-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diamine
CID 106749753
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749195
N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749469
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
1,1-difluoro-3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-2-ol
CID 106832583

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749480) is N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is CC1(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is SVMMFVQVAHOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-11(3-2-4-21-11)7-17-8-5-10(12(13,14)15)16-6-9(8)18(19)20/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 321.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).