N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline

C15H20F3N3O2 — CID 133288024

IUPACN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c1-19-7-5-11(6-8-19)10-20(2)14-4-3-12(21(22)23)9-13(14)15(16,17)18/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLIYRVVAGARKCLZ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.39
Rot. Bonds4

About N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 133288024) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID133288024
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC NameN-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c1-19-7-5-11(6-8-19)10-20(2)14-4-3-12(21(22)23)9-13(14)15(16,17)18/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLIYRVVAGARKCLZ-UHFFFAOYSA-N
XLogP3.39
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133431909
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
N-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]azetidin-3-amine
CID 66181419
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 133288024) is N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is CN1CCC(CN(C)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is LIYRVVAGARKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-19-7-5-11(6-8-19)10-20(2)14-4-3-12(21(22)23)9-13(14)15(16,17)18/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 331.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 133288024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).