N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine

C12H15FN2O3 — CID 107334492

IUPACN-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine
SMILESCC1CC(Nc2cc(F)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H15FN2O3/c1-8-4-10(2-3-18-8)14-11-5-9(13)6-12(7-11)15(16)17/h5-8,10,14H,2-4H2,1H3
InChIKeyZDFUBMAPOPZLPE-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.71
Rot. Bonds3

About N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine

N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine (PubChem CID 107334492) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine
PubChem CID107334492
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC NameN-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine
SMILESCC1CC(Nc2cc(F)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H15FN2O3/c1-8-4-10(2-3-18-8)14-11-5-9(13)6-12(7-11)15(16)17/h5-8,10,14H,2-4H2,1H3
InChIKeyZDFUBMAPOPZLPE-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine?
The IUPAC name of N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine (CID 107334492) is N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine.
What is the SMILES notation for N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine?
The canonical SMILES for N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine is CC1CC(Nc2cc(F)cc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine?
The InChIKey is ZDFUBMAPOPZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8-4-10(2-3-18-8)14-11-5-9(13)6-12(7-11)15(16)17/h5-8,10,14H,2-4H2,1H3.
What are the key properties of N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine?
N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine has a molecular weight of 254.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-nitrophenyl)-2-methyloxan-4-amine is sourced from PubChem (CID 107334492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).