2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide

C18H18F3N3O4 — CID 9012223

IUPAC2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCc1ccc(OCC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O4/c1-12-2-5-14(6-3-12)28-11-17(25)23-9-8-22-15-7-4-13(18(19,20)21)10-16(15)24(26)27/h2-7,10,22H,8-9,11H2,1H3,(H,23,25)
InChIKeyXMMLKYXMILPUMI-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.53
Rot. Bonds8

About 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide

2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 9012223) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID9012223
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCc1ccc(OCC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O4/c1-12-2-5-14(6-3-12)28-11-17(25)23-9-8-22-15-7-4-13(18(19,20)21)10-16(15)24(26)27/h2-7,10,22H,8-9,11H2,1H3,(H,23,25)
InChIKeyXMMLKYXMILPUMI-UHFFFAOYSA-N
XLogP3.53
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 24549926
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide (CID 9012223) is 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide is Cc1ccc(OCC(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is XMMLKYXMILPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-12-2-5-14(6-3-12)28-11-17(25)23-9-8-22-15-7-4-13(18(19,20)21)10-16(15)24(26)27/h2-7,10,22H,8-9,11H2,1H3,(H,23,25).
What are the key properties of 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 397.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 9012223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).