3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide

C11H12ClFN2O3 — CID 63679959

IUPAC3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O3/c1-11(2,6-12)10(16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyYPARTPBIULUSQU-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.94
Rot. Bonds4

About 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide

3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide (PubChem CID 63679959) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
PubChem CID63679959
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O3/c1-11(2,6-12)10(16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5H,6H2,1-2H3,(H,14,16)
InChIKeyYPARTPBIULUSQU-UHFFFAOYSA-N
XLogP2.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
3-(4-fluoro-2-nitroanilino)-N,2,2-trimethylpropanamide
CID 103823168
(4-fluoro-2-nitrophenyl)urea
CID 69476086
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
6-amino-N-(4-fluoro-2-nitrophenyl)-4,4-dimethylhexanamide
CID 65290458
4-(chloromethyl)-N-(4-fluoro-2-nitrophenyl)benzamide
CID 43346653
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
3-amino-N-(2-bromo-4-fluorophenyl)-2,2-dimethylpropanamide
CID 115426126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide (CID 63679959) is 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide?
The InChIKey is YPARTPBIULUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-11(2,6-12)10(16)14-8-4-3-7(13)5-9(8)15(17)18/h3-5H,6H2,1-2H3,(H,14,16).
What are the key properties of 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide?
3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide has a molecular weight of 274.68 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 63679959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).