2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine

C13H15F3N2O3 — CID 91197693

IUPAC2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
SMILESCC1CC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-10(4-5-17-8)21-9-2-3-12(18(19)20)11(7-9)13(14,15)16/h2-3,7-8,10,17H,4-6H2,1H3
InChIKeyXZHLXWQEZMPRFA-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.13
Rot. Bonds3

About 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine

2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine (PubChem CID 91197693) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine.

Molecular Properties

Compound Name2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
PubChem CID91197693
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine
SMILESCC1CC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-10(4-5-17-8)21-9-2-3-12(18(19)20)11(7-9)13(14,15)16/h2-3,7-8,10,17H,4-6H2,1H3
InChIKeyXZHLXWQEZMPRFA-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.13
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

2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 3055546
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine?
The IUPAC name of 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine (CID 91197693) is 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine.
What is the SMILES notation for 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine?
The canonical SMILES for 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine is CC1CC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CCN1.
What is the InChIKey of 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine?
The InChIKey is XZHLXWQEZMPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-6-10(4-5-17-8)21-9-2-3-12(18(19)20)11(7-9)13(14,15)16/h2-3,7-8,10,17H,4-6H2,1H3.
What are the key properties of 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine?
2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine has a molecular weight of 304.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidine is sourced from PubChem (CID 91197693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).