2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde

C15H17F3N2O4 — CID 130250385

IUPAC2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
SMILESO=CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)13-9-11(3-6-14(13)20(22)23)19-10-1-4-12(5-2-10)24-8-7-21/h3,6-7,9-10,12,19H,1-2,4-5,8H2
InChIKeyGYIWMZOLSYAJPG-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde (PubChem CID 130250385) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
PubChem CID130250385
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
SMILESO=CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)13-9-11(3-6-14(13)20(22)23)19-10-1-4-12(5-2-10)24-8-7-21/h3,6-7,9-10,12,19H,1-2,4-5,8H2
InChIKeyGYIWMZOLSYAJPG-UHFFFAOYSA-N
XLogP3.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
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
CID 159248833
CID 159248833
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118198
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]ethanone
CID 118654042
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?
The IUPAC name of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde (CID 130250385) is 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde.
What is the SMILES notation for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?
The canonical SMILES for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde is O=CCOC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?
The InChIKey is GYIWMZOLSYAJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)13-9-11(3-6-14(13)20(22)23)19-10-1-4-12(5-2-10)24-8-7-21/h3,6-7,9-10,12,19H,1-2,4-5,8H2.
What are the key properties of 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde has a molecular weight of 346.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde is sourced from PubChem (CID 130250385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).