N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline

C13H14FN3O4 — CID 106374048

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2nc(C)c(C)o2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14FN3O4/c1-7-8(2)21-13(16-7)6-15-10-5-12(20-3)11(17(18)19)4-9(10)14/h4-5,15H,6H2,1-3H3
InChIKeyWLXIFVCTCOAESW-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.96
Rot. Bonds5

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline (PubChem CID 106374048) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
PubChem CID106374048
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2nc(C)c(C)o2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14FN3O4/c1-7-8(2)21-13(16-7)6-15-10-5-12(20-3)11(17(18)19)4-9(10)14/h4-5,15H,6H2,1-3H3
InChIKeyWLXIFVCTCOAESW-UHFFFAOYSA-N
XLogP2.96
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.96
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-fluoro-5-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103883383
2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
2-fluoro-5-methoxy-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 103883309
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-methoxybenzoate
CID 99824042
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
CID 107260545

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline (CID 106374048) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline is COc1cc(NCc2nc(C)c(C)o2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The InChIKey is WLXIFVCTCOAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c1-7-8(2)21-13(16-7)6-15-10-5-12(20-3)11(17(18)19)4-9(10)14/h4-5,15H,6H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline has a molecular weight of 295.27 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline is sourced from PubChem (CID 106374048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).