[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate

C16H19F3N2O4 — CID 154212904

IUPAC[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N(C)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O4/c1-10(22)25-13-6-3-11(4-7-13)20(2)12-5-8-15(21(23)24)14(9-12)16(17,18)19/h5,8-9,11,13H,3-4,6-7H2,1-2H3
InChIKeyFWWMMXAHUPKQAC-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.92
Rot. Bonds4

About [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate

[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate (PubChem CID 154212904) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
PubChem CID154212904
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N(C)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O4/c1-10(22)25-13-6-3-11(4-7-13)20(2)12-5-8-15(21(23)24)14(9-12)16(17,18)19/h5,8-9,11,13H,3-4,6-7H2,1-2H3
InChIKeyFWWMMXAHUPKQAC-UHFFFAOYSA-N
XLogP3.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
1-[4-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163098
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 146350646
1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90163099
1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 90149966
1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79110649
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753

Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The IUPAC name of [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate (CID 154212904) is [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate.
What is the SMILES notation for [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The canonical SMILES for [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate is CC(=O)OC1CCC(N(C)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The InChIKey is FWWMMXAHUPKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-10(22)25-13-6-3-11(4-7-13)20(2)12-5-8-15(21(23)24)14(9-12)16(17,18)19/h5,8-9,11,13H,3-4,6-7H2,1-2H3.
What are the key properties of [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate has a molecular weight of 360.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate is sourced from PubChem (CID 154212904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).