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

C13H14FN3O3 — CID 106372979

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
SMILESCc1nc(CNCc2ccc([N+](=O)[O-])c(F)c2)oc1C
InChIInChI=1S/C13H14FN3O3/c1-8-9(2)20-13(16-8)7-15-6-10-3-4-12(17(18)19)11(14)5-10/h3-5,15H,6-7H2,1-2H3
InChIKeyOCGLGAPDOCRSLX-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.63
Rot. Bonds5

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine (PubChem CID 106372979) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
PubChem CID106372979
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
SMILESCc1nc(CNCc2ccc([N+](=O)[O-])c(F)c2)oc1C
InChIInChI=1S/C13H14FN3O3/c1-8-9(2)20-13(16-8)7-15-6-10-3-4-12(17(18)19)11(14)5-10/h3-5,15H,6-7H2,1-2H3
InChIKeyOCGLGAPDOCRSLX-UHFFFAOYSA-N
XLogP2.63
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.63
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 106372537
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417180
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 106379036
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54882211
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine (CID 106372979) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine is Cc1nc(CNCc2ccc([N+](=O)[O-])c(F)c2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine?
The InChIKey is OCGLGAPDOCRSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-9(2)20-13(16-8)7-15-6-10-3-4-12(17(18)19)11(14)5-10/h3-5,15H,6-7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine has a molecular weight of 279.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine is sourced from PubChem (CID 106372979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).