2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one

C14H18FN3O3 — CID 115587014

IUPAC2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)N1CCCCC1
InChIInChI=1S/C14H18FN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-13-6-5-11(18(20)21)9-12(13)15/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyGJFKYOWPDLTYSW-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.55
Rot. Bonds4

About 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one

2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one (PubChem CID 115587014) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
PubChem CID115587014
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)N1CCCCC1
InChIInChI=1S/C14H18FN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-13-6-5-11(18(20)21)9-12(13)15/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyGJFKYOWPDLTYSW-UHFFFAOYSA-N
XLogP2.55
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.55
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

2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115571726
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
1-(azepan-1-yl)-2-(2-fluoroanilino)propan-1-one
CID 43086908
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-(2-methyl-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 115571728
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one (CID 115587014) is 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one is CC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)N1CCCCC1.
What is the InChIKey of 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The InChIKey is GJFKYOWPDLTYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-13-6-5-11(18(20)21)9-12(13)15/h5-6,9-10,16H,2-4,7-8H2,1H3.
What are the key properties of 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one?
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one has a molecular weight of 295.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 115587014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).