N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide

C17H14ClF3N2O4 — CID 4512787

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClF3N2O4/c1-9-5-10(2)16(14(6-9)23(25)26)27-8-15(24)22-13-4-3-11(18)7-12(13)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyVUHRXCBKMPSLDD-UHFFFAOYSA-N
MW402.76 g/mol
LogP4.90
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide (PubChem CID 4512787) has the molecular formula C17H14ClF3N2O4 and a molecular weight of 402.76 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
PubChem CID4512787
Molecular FormulaC17H14ClF3N2O4
Molecular Weight402.76 g/mol
Exact Mass402.06
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClF3N2O4/c1-9-5-10(2)16(14(6-9)23(25)26)27-8-15(24)22-13-4-3-11(18)7-12(13)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyVUHRXCBKMPSLDD-UHFFFAOYSA-N
XLogP4.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-chloro-4,6-dimethylphenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 4512628
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 4512304
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 4512621
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 1321750
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 4512622
N-(5-chloro-2-fluorophenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 8759054
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
2-(4-chloro-2,6-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9212730
N-(5-chloro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 55369187
2-(4-chloro-2-methylphenoxy)-N-[4-iodo-2-(trifluoromethyl)phenyl]acetamide
CID 5111404

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide (CID 4512787) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide is Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide?
The InChIKey is VUHRXCBKMPSLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4/c1-9-5-10(2)16(14(6-9)23(25)26)27-8-15(24)22-13-4-3-11(18)7-12(13)17(19,20)21/h3-7H,8H2,1-2H3,(H,22,24).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide has a molecular weight of 402.76 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide is sourced from PubChem (CID 4512787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).