(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone

C14H18FN3O3 — CID 81451789

IUPAC(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2F)CCC1N
InChIInChI=1S/C14H18FN3O3/c1-2-9-8-17(6-5-13(9)16)14(19)11-4-3-10(18(20)21)7-12(11)15/h3-4,7,9,13H,2,5-6,8,16H2,1H3
InChIKeyCAMZVKWCSWTURA-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.93
Rot. Bonds3

About (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone

(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 81451789) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
PubChem CID81451789
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
SMILESCCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2F)CCC1N
InChIInChI=1S/C14H18FN3O3/c1-2-9-8-17(6-5-13(9)16)14(19)11-4-3-10(18(20)21)7-12(11)15/h3-4,7,9,13H,2,5-6,8,16H2,1H3
InChIKeyCAMZVKWCSWTURA-UHFFFAOYSA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.93
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

1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 120744194
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone?
The IUPAC name of (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone (CID 81451789) is (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone.
What is the SMILES notation for (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone?
The canonical SMILES for (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone is CCC1CN(C(=O)c2ccc([N+](=O)[O-])cc2F)CCC1N.
What is the InChIKey of (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone?
The InChIKey is CAMZVKWCSWTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-2-9-8-17(6-5-13(9)16)14(19)11-4-3-10(18(20)21)7-12(11)15/h3-4,7,9,13H,2,5-6,8,16H2,1H3.
What are the key properties of (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone?
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 295.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 81451789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).