[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

C13H14ClFN2O3 — CID 63392884

IUPAC[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCC(CCl)C1
InChIInChI=1S/C13H14ClFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-4-3-10(17(19)20)6-12(11)15/h3-4,6,9H,1-2,5,7-8H2
InChIKeyAORNQQGIHKWHQO-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.82
Rot. Bonds3

About [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 63392884) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
PubChem CID63392884
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCC(CCl)C1
InChIInChI=1S/C13H14ClFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-4-3-10(17(19)20)6-12(11)15/h3-4,6,9H,1-2,5,7-8H2
InChIKeyAORNQQGIHKWHQO-UHFFFAOYSA-N
XLogP2.82
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.82
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

(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
[3-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64955803
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (CID 63392884) is [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The InChIKey is AORNQQGIHKWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-7-9-2-1-5-16(8-9)13(18)11-4-3-10(17(19)20)6-12(11)15/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 300.72 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 63392884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).