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

C12H12FN3O3 — CID 47983753

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
SMILESCc1noc(C)c1CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3/c1-7-9(8(2)19-15-7)6-14-11-5-3-4-10(13)12(11)16(17)18/h3-5,14H,6H2,1-2H3
InChIKeyQEJSYIAYAGMSQC-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.95
Rot. Bonds4

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline (PubChem CID 47983753) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
PubChem CID47983753
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
SMILESCc1noc(C)c1CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3/c1-7-9(8(2)19-15-7)6-14-11-5-3-4-10(13)12(11)16(17)18/h3-5,14H,6H2,1-2H3
InChIKeyQEJSYIAYAGMSQC-UHFFFAOYSA-N
XLogP2.95
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.95
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429606
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 79238315
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79233745
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328
3-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 64530894
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]phenyl]-N-methylacetamide
CID 43692270
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067729

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline (CID 47983753) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline is Cc1noc(C)c1CNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline?
The InChIKey is QEJSYIAYAGMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-9(8(2)19-15-7)6-14-11-5-3-4-10(13)12(11)16(17)18/h3-5,14H,6H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline has a molecular weight of 265.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 47983753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).