2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide

C12H13F3N2O3 — CID 59017476

IUPAC2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
SMILESCC(C)(CNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13F3N2O3/c1-11(2,7-16-10(18)12(13,14)15)8-3-5-9(6-4-8)17(19)20/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyQLPXLXCSOYUXRI-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.55
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide

2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide (PubChem CID 59017476) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
PubChem CID59017476
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide
SMILESCC(C)(CNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13F3N2O3/c1-11(2,7-16-10(18)12(13,14)15)8-3-5-9(6-4-8)17(19)20/h3-6H,7H2,1-2H3,(H,16,18)
InChIKeyQLPXLXCSOYUXRI-UHFFFAOYSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(4-nitrophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 2900653
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(4-nitrophenyl)ethyl]propanamide
CID 79793079
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide (CID 59017476) is 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide is CC(C)(CNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide?
The InChIKey is QLPXLXCSOYUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-11(2,7-16-10(18)12(13,14)15)8-3-5-9(6-4-8)17(19)20/h3-6H,7H2,1-2H3,(H,16,18).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide?
2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide has a molecular weight of 290.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-2-(4-nitrophenyl)propyl]acetamide is sourced from PubChem (CID 59017476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).