N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide

C12H15FN2O4 — CID 47449672

IUPACN-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
SMILESCCC(C)NC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-3-8(2)14-12(16)7-19-9-4-5-11(15(17)18)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyPFQHEONOUOVXKD-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.03
Rot. Bonds6

About N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide

N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide (PubChem CID 47449672) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
PubChem CID47449672
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC NameN-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
SMILESCCC(C)NC(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H15FN2O4/c1-3-8(2)14-12(16)7-19-9-4-5-11(15(17)18)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyPFQHEONOUOVXKD-UHFFFAOYSA-N
XLogP2.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.03
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

N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829431
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
N-butan-2-yl-2-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]acetamide
CID 107716470
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
N-[(2S)-1-aminopropan-2-yl]-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 120507649
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
2-(4-bromophenoxy)-N-[(2S)-butan-2-yl]acetamide
CID 888398
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide (CID 47449672) is N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide is CCC(C)NC(=O)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide?
The InChIKey is PFQHEONOUOVXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-8(2)14-12(16)7-19-9-4-5-11(15(17)18)10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide?
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide has a molecular weight of 270.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide is sourced from PubChem (CID 47449672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).