N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline

C12H11F2N3O3 — CID 106373592

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyIOUKQOOUECMKGW-UHFFFAOYSA-N
MW283.23 g/mol
LogP3.04
Rot. Bonds5

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline (PubChem CID 106373592) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
PubChem CID106373592
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1
InChIInChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3
InChIKeyIOUKQOOUECMKGW-UHFFFAOYSA-N
XLogP3.04
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline (CID 106373592) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline is CCc1cnc(CNc2cc(F)cc(F)c2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
The InChIKey is IOUKQOOUECMKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-2-8-5-16-11(20-8)6-15-10-4-7(13)3-9(14)12(10)17(18)19/h3-5,15H,2,6H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline has a molecular weight of 283.23 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 106373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).