N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine

C12H16FN3O2 — CID 114696949

IUPACN-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine
SMILESCC1(Nc2cccc(F)c2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C12H16FN3O2/c1-12(5-7-14-8-6-12)15-10-4-2-3-9(13)11(10)16(17)18/h2-4,14-15H,5-8H2,1H3
InChIKeyPWFABQBUSHCFBE-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.29
Rot. Bonds3

About N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine

N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine (PubChem CID 114696949) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine
PubChem CID114696949
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine
SMILESCC1(Nc2cccc(F)c2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C12H16FN3O2/c1-12(5-7-14-8-6-12)15-10-4-2-3-9(13)11(10)16(17)18/h2-4,14-15H,5-8H2,1H3
InChIKeyPWFABQBUSHCFBE-UHFFFAOYSA-N
XLogP2.29
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
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-2-nitrophenyl)-4-methylpiperidin-4-amine?
The IUPAC name of N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine (CID 114696949) is N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine.
What is the SMILES notation for N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine?
The canonical SMILES for N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine is CC1(Nc2cccc(F)c2[N+](=O)[O-])CCNCC1.
What is the InChIKey of N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine?
The InChIKey is PWFABQBUSHCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-12(5-7-14-8-6-12)15-10-4-2-3-9(13)11(10)16(17)18/h2-4,14-15H,5-8H2,1H3.
What are the key properties of N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine?
N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine has a molecular weight of 253.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-nitrophenyl)-4-methylpiperidin-4-amine is sourced from PubChem (CID 114696949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).