N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

C11H9F3N4O3 — CID 106749195

IUPACN-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCc1cc(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])no1
InChIInChI=1S/C11H9F3N4O3/c1-6-2-7(17-21-6)4-15-8-3-10(11(12,13)14)16-5-9(8)18(19)20/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyMZEPNEHWMBWPAG-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.92
Rot. Bonds4

About N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine

N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749195) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749195
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
SMILESCc1cc(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])no1
InChIInChI=1S/C11H9F3N4O3/c1-6-2-7(17-21-6)4-15-8-3-10(11(12,13)14)16-5-9(8)18(19)20/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyMZEPNEHWMBWPAG-UHFFFAOYSA-N
XLogP2.92
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine (CID 106749195) is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is Cc1cc(CNc2cc(C(F)(F)F)ncc2[N+](=O)[O-])no1.
What is the InChIKey of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is MZEPNEHWMBWPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-6-2-7(17-21-6)4-15-8-3-10(11(12,13)14)16-5-9(8)18(19)20/h2-3,5H,4H2,1H3,(H,15,16).
What are the key properties of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine?
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 302.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).