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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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).