N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide

C16H21F3N2O4 — CID 60586269

IUPACN-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
SMILESCCCCCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-3-4-5-6-11(2)20-15(22)10-25-14-8-7-12(21(23)24)9-13(14)16(17,18)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)
InChIKeyZFCTXWLFXBLHAT-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.08
Rot. Bonds9

About N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide

N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 60586269) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
PubChem CID60586269
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC NameN-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
SMILESCCCCCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-3-4-5-6-11(2)20-15(22)10-25-14-8-7-12(21(23)24)9-13(14)16(17,18)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,22)
InChIKeyZFCTXWLFXBLHAT-UHFFFAOYSA-N
XLogP4.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-heptan-2-yl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 51216237
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
2-(2-methoxy-5-nitrophenoxy)-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8566643
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771874
N-(5-chloro-2-methoxyphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771816
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
N-heptan-2-yl-2-methoxy-5-nitroaniline
CID 43717718

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide (CID 60586269) is N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide is CCCCCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is ZFCTXWLFXBLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-3-4-5-6-11(2)20-15(22)10-25-14-8-7-12(21(23)24)9-13(14)16(17,18)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,22).
What are the key properties of N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 362.35 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 60586269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).