[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone

C14H16ClFN2O3 — CID 106838782

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16ClFN2O3/c1-9(15)10-2-4-17(5-3-10)14(19)11-6-12(16)8-13(7-11)18(20)21/h6-10H,2-5H2,1H3
InChIKeyZFRJYYYUQAYWMD-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.21
Rot. Bonds3

About [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone (PubChem CID 106838782) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
PubChem CID106838782
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16ClFN2O3/c1-9(15)10-2-4-17(5-3-10)14(19)11-6-12(16)8-13(7-11)18(20)21/h6-10H,2-5H2,1H3
InChIKeyZFRJYYYUQAYWMD-UHFFFAOYSA-N
XLogP3.21
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 55216485
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone (CID 106838782) is [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone is CC(Cl)C1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone?
The InChIKey is ZFRJYYYUQAYWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-9(15)10-2-4-17(5-3-10)14(19)11-6-12(16)8-13(7-11)18(20)21/h6-10H,2-5H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone has a molecular weight of 314.74 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone is sourced from PubChem (CID 106838782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).