1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine

C13H16F3N3O2 — CID 61211812

IUPAC1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCN1CCCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-18-6-2-3-10(8-18)17-9-4-5-12(19(20)21)11(7-9)13(14,15)16/h4-5,7,10,17H,2-3,6,8H2,1H3
InChIKeyMYIIEIPCPSBKSM-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.12
Rot. Bonds3

About 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine

1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine (PubChem CID 61211812) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine.

Molecular Properties

Compound Name1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
PubChem CID61211812
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCN1CCCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-18-6-2-3-10(8-18)17-9-4-5-12(19(20)21)11(7-9)13(14,15)16/h4-5,7,10,17H,2-3,6,8H2,1H3
InChIKeyMYIIEIPCPSBKSM-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.12
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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Related Compounds

1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
CID 162018616

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The IUPAC name of 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine (CID 61211812) is 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine.
What is the SMILES notation for 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The canonical SMILES for 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine is CN1CCCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The InChIKey is MYIIEIPCPSBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-18-6-2-3-10(8-18)17-9-4-5-12(19(20)21)11(7-9)13(14,15)16/h4-5,7,10,17H,2-3,6,8H2,1H3.
What are the key properties of 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine has a molecular weight of 303.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine is sourced from PubChem (CID 61211812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).