3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide

C17H16FN3O5 — CID 27310527

IUPAC3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5/c18-12-1-3-13(4-2-12)20(10-9-16(19)22)17(23)11-26-15-7-5-14(6-8-15)21(24)25/h1-8H,9-11H2,(H2,19,22)
InChIKeyGOLJWKLTTHWECC-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.02
Rot. Bonds8

About 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide

3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide (PubChem CID 27310527) has the molecular formula C17H16FN3O5 and a molecular weight of 361.33 g/mol. Its IUPAC name is 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
PubChem CID27310527
Molecular FormulaC17H16FN3O5
Molecular Weight361.33 g/mol
Exact Mass361.11
IUPAC Name3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide
SMILESNC(=O)CCN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3O5/c18-12-1-3-13(4-2-12)20(10-9-16(19)22)17(23)11-26-15-7-5-14(6-8-15)21(24)25/h1-8H,9-11H2,(H2,19,22)
InChIKeyGOLJWKLTTHWECC-UHFFFAOYSA-N
XLogP2.02
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
3-(N-[2-[4-(4-fluorobenzoyl)phenoxy]acetyl]anilino)propanamide
CID 37324442
3-(4-fluoro-N-[2-[2-(4-fluorophenoxy)ethyl-methylamino]acetyl]anilino)propanamide
CID 34721565
3-(4-fluoro-N-[2-(2,4,5-trichlorophenoxy)acetyl]anilino)propanamide
CID 27316862
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 27311795
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
2-(4-aminophenoxy)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 61027807
3-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 3757561
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide?
The IUPAC name of 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide (CID 27310527) is 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide.
What is the SMILES notation for 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide?
The canonical SMILES for 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide is NC(=O)CCN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide?
The InChIKey is GOLJWKLTTHWECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O5/c18-12-1-3-13(4-2-12)20(10-9-16(19)22)17(23)11-26-15-7-5-14(6-8-15)21(24)25/h1-8H,9-11H2,(H2,19,22).
What are the key properties of 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide?
3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide has a molecular weight of 361.33 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-[2-(4-nitrophenoxy)acetyl]anilino)propanamide is sourced from PubChem (CID 27310527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).