N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine

C15H17FN2O3 — CID 133430448

IUPACN-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2C3C4CCC(C4)C23)c1
InChIInChI=1S/C15H17FN2O3/c1-21-9-5-10(16)15(18(19)20)11(6-9)17-14-12-7-2-3-8(4-7)13(12)14/h5-8,12-14,17H,2-4H2,1H3
InChIKeyFQWLNUDXQTUQAO-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.20
Rot. Bonds4

About N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine

N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine (PubChem CID 133430448) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
PubChem CID133430448
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC NameN-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2C3C4CCC(C4)C23)c1
InChIInChI=1S/C15H17FN2O3/c1-21-9-5-10(16)15(18(19)20)11(6-9)17-14-12-7-2-3-8(4-7)13(12)14/h5-8,12-14,17H,2-4H2,1H3
InChIKeyFQWLNUDXQTUQAO-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.20
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-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine?
The IUPAC name of N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine (CID 133430448) is N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine.
What is the SMILES notation for N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine?
The canonical SMILES for N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine is COc1cc(F)c([N+](=O)[O-])c(NC2C3C4CCC(C4)C23)c1.
What is the InChIKey of N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine?
The InChIKey is FQWLNUDXQTUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-21-9-5-10(16)15(18(19)20)11(6-9)17-14-12-7-2-3-8(4-7)13(12)14/h5-8,12-14,17H,2-4H2,1H3.
What are the key properties of N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine?
N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine has a molecular weight of 292.31 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine is sourced from PubChem (CID 133430448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).