N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine

C15H21F2N3O3 — CID 133429286

IUPACN-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1N(C)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C15H21F2N3O3/c1-10-9-18(2)7-6-12(10)19(3)11-4-5-13(20(21)22)14(8-11)23-15(16)17/h4-5,8,10,12,15H,6-7,9H2,1-3H3
InChIKeyHHJDWUJCXFIJON-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.97
Rot. Bonds5

About N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine

N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine (PubChem CID 133429286) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine
PubChem CID133429286
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC NameN-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1N(C)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C15H21F2N3O3/c1-10-9-18(2)7-6-12(10)19(3)11-4-5-13(20(21)22)14(8-11)23-15(16)17/h4-5,8,10,12,15H,6-7,9H2,1-3H3
InChIKeyHHJDWUJCXFIJON-UHFFFAOYSA-N
XLogP2.97
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine (CID 133429286) is N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine is CC1CN(C)CCC1N(C)c1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine?
The InChIKey is HHJDWUJCXFIJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-10-9-18(2)7-6-12(10)19(3)11-4-5-13(20(21)22)14(8-11)23-15(16)17/h4-5,8,10,12,15H,6-7,9H2,1-3H3.
What are the key properties of N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine?
N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine has a molecular weight of 329.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-nitrophenyl]-N,1,3-trimethylpiperidin-4-amine is sourced from PubChem (CID 133429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).