N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine

C16H14FN3O3 — CID 133328823

IUPACN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2oc3ccc(F)cc3c2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c1-9-5-16(18-7-13(9)20(21)22)19-8-15-10(2)12-6-11(17)3-4-14(12)23-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLBRHWMLBNBOVCA-UHFFFAOYSA-N
MW315.30 g/mol
LogP4.10
Rot. Bonds4

About N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine

N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133328823) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133328823
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC NameN-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCc2oc3ccc(F)cc3c2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c1-9-5-16(18-7-13(9)20(21)22)19-8-15-10(2)12-6-11(17)3-4-14(12)23-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLBRHWMLBNBOVCA-UHFFFAOYSA-N
XLogP4.10
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 133328823) is N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCc2oc3ccc(F)cc3c2C)ncc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is LBRHWMLBNBOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-9-5-16(18-7-13(9)20(21)22)19-8-15-10(2)12-6-11(17)3-4-14(12)23-15/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 315.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133328823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).