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

C15H18F3N3O3 — CID 87179646

IUPACN-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
SMILESO=CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)13-7-12(5-6-14(13)21(23)24)20-11-3-1-10(2-4-11)8-19-9-22/h5-7,9-11,20H,1-4,8H2,(H,19,22)
InChIKeyKMZNTEPDXUPXMR-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.33
Rot. Bonds6

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

N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide (PubChem CID 87179646) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
PubChem CID87179646
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC NameN-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
SMILESO=CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)13-7-12(5-6-14(13)21(23)24)20-11-3-1-10(2-4-11)8-19-9-22/h5-7,9-11,20H,1-4,8H2,(H,19,22)
InChIKeyKMZNTEPDXUPXMR-UHFFFAOYSA-N
XLogP3.33
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
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
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
2-cyclopentyl-1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-4-pyridinyl]piperazin-1-yl]ethanone
CID 122423614
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
2-cyclopentyl-1-[4-[5-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-3-pyridinyl]piperazin-1-yl]ethanone
CID 134166814
N-naphthalen-2-yl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
CID 90149868

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide?
The IUPAC name of N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide (CID 87179646) is N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide.
What is the SMILES notation for N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide?
The canonical SMILES for N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide is O=CNCC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide?
The InChIKey is KMZNTEPDXUPXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)13-7-12(5-6-14(13)21(23)24)20-11-3-1-10(2-4-11)8-19-9-22/h5-7,9-11,20H,1-4,8H2,(H,19,22).
What are the key properties of N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide?
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide has a molecular weight of 345.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide is sourced from PubChem (CID 87179646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).