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

C13H14FN3O3 — CID 106388189

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H14FN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-4-3-5-11(12(10)14)17(18)19/h3-6,9,15H,7H2,1-2H3
InChIKeyIPAJFRCJYGHJEJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.88
Rot. Bonds5

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

N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine (PubChem CID 106388189) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
PubChem CID106388189
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2F)o1
InChIInChI=1S/C13H14FN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-4-3-5-11(12(10)14)17(18)19/h3-6,9,15H,7H2,1-2H3
InChIKeyIPAJFRCJYGHJEJ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-[(3-chloro-2-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893749
N-[(4-bromo-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 104773371
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349336
N-[(2-chlorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893421
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1-(2-nitrophenyl)ethanamine
CID 103912148
N-[(2-bromo-4-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 113347390
N-[(2-methoxyphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893432
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893765
N-ethyl-1-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181338
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
2-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-nitrobenzamide
CID 106551661

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine (CID 106388189) is N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine is Cc1cnc(C(C)NCc2cccc([N+](=O)[O-])c2F)o1.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
The InChIKey is IPAJFRCJYGHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-8-6-16-13(20-8)9(2)15-7-10-4-3-5-11(12(10)14)17(18)19/h3-6,9,15H,7H2,1-2H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine?
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine has a molecular weight of 279.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine is sourced from PubChem (CID 106388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).