N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14FN5O2 — CID 62119204

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cc(F)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C12H14FN5O2/c1-8(12-16-15-7-17(12)2)14-6-9-5-10(13)3-4-11(9)18(19)20/h3-5,7-8,14H,6H2,1-2H3
InChIKeyKDVQPOQBVYRWFJ-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.71
Rot. Bonds5

About N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 62119204) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID62119204
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cc(F)ccc1[N+](=O)[O-])c1nncn1C
InChIInChI=1S/C12H14FN5O2/c1-8(12-16-15-7-17(12)2)14-6-9-5-10(13)3-4-11(9)18(19)20/h3-5,7-8,14H,6H2,1-2H3
InChIKeyKDVQPOQBVYRWFJ-UHFFFAOYSA-N
XLogP1.71
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 62119204) is N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1cc(F)ccc1[N+](=O)[O-])c1nncn1C.
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is KDVQPOQBVYRWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-8(12-16-15-7-17(12)2)14-6-9-5-10(13)3-4-11(9)18(19)20/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 279.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 62119204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).