N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine

C13H17F2N3O2 — CID 114695531

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
SMILESCC1NCCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H17F2N3O2/c1-8-11(3-2-6-16-8)17-12-5-4-9(18(19)20)7-10(12)13(14)15/h4-5,7-8,11,13,16-17H,2-3,6H2,1H3
InChIKeyBUBPFHYYBDSDSM-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.08
Rot. Bonds4

About N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine

N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine (PubChem CID 114695531) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
PubChem CID114695531
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
SMILESCC1NCCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H17F2N3O2/c1-8-11(3-2-6-16-8)17-12-5-4-9(18(19)20)7-10(12)13(14)15/h4-5,7-8,11,13,16-17H,2-3,6H2,1H3
InChIKeyBUBPFHYYBDSDSM-UHFFFAOYSA-N
XLogP3.08
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.08
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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Related Compounds

2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
2-(difluoromethyl)-N-(3-ethyl-2-methylcyclopentyl)-4-nitroaniline
CID 64923386
2-(difluoromethyl)-N-(3-methylcyclobutyl)-4-nitroaniline
CID 113467291
N-(4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695569
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
CID 63749163
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
CID 63735977
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
N-(2-methylpiperidin-3-yl)-6-nitroquinazolin-4-amine
CID 114695488

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine (CID 114695531) is N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine is CC1NCCCC1Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine?
The InChIKey is BUBPFHYYBDSDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-8-11(3-2-6-16-8)17-12-5-4-9(18(19)20)7-10(12)13(14)15/h4-5,7-8,11,13,16-17H,2-3,6H2,1H3.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine?
N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine has a molecular weight of 285.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine is sourced from PubChem (CID 114695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).