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

C14H18F3N3O2 — CID 91028767

IUPAC1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCN1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3N3O2/c1-2-19-7-5-10(6-8-19)18-11-3-4-13(20(21)22)12(9-11)14(15,16)17/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyVTXLSLKBUIXNEA-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.51
Rot. Bonds4

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

1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 91028767) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID91028767
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCN1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H18F3N3O2/c1-2-19-7-5-10(6-8-19)18-11-3-4-13(20(21)22)12(9-11)14(15,16)17/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyVTXLSLKBUIXNEA-UHFFFAOYSA-N
XLogP3.51
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.51
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-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
CID 159243782
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
CID 58576800
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 58576253

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 91028767) is 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is CCN1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is VTXLSLKBUIXNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-19-7-5-10(6-8-19)18-11-3-4-13(20(21)22)12(9-11)14(15,16)17/h3-4,9-10,18H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 317.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 91028767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).