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

C15H17F3N2O4 — CID 151649704

IUPAC[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O4/c1-9(21)24-12-5-2-10(3-6-12)19-11-4-7-14(20(22)23)13(8-11)15(16,17)18/h4,7-8,10,12,19H,2-3,5-6H2,1H3
InChIKeyQUGLAAKHMBLKHG-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.90
Rot. Bonds4

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

[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate (PubChem CID 151649704) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
PubChem CID151649704
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O4/c1-9(21)24-12-5-2-10(3-6-12)19-11-4-7-14(20(22)23)13(8-11)15(16,17)18/h4,7-8,10,12,19H,2-3,5-6H2,1H3
InChIKeyQUGLAAKHMBLKHG-UHFFFAOYSA-N
XLogP3.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 154212904
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-[4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazin-1-yl]ethanone
CID 166751796
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-N-(3-phenylpropyl)acetamide
CID 58118238
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358

Frequently Asked Questions

What is the IUPAC name of [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The IUPAC name of [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate (CID 151649704) is [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate.
What is the SMILES notation for [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The canonical SMILES for [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate is CC(=O)OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
The InChIKey is QUGLAAKHMBLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-9(21)24-12-5-2-10(3-6-12)19-11-4-7-14(20(22)23)13(8-11)15(16,17)18/h4,7-8,10,12,19H,2-3,5-6H2,1H3.
What are the key properties of [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate?
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate has a molecular weight of 346.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate is sourced from PubChem (CID 151649704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).