(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone

C12H11ClF2N2O3 — CID 107123451

IUPAC(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(Cl)CC1
InChIInChI=1S/C12H11ClF2N2O3/c13-7-1-3-16(4-2-7)12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-7H,1-4H2
InChIKeyVCTXPNKDGBACHL-UHFFFAOYSA-N
MW304.68 g/mol
LogP2.72
Rot. Bonds2

About (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone

(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone (PubChem CID 107123451) has the molecular formula C12H11ClF2N2O3 and a molecular weight of 304.68 g/mol. Its IUPAC name is (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
PubChem CID107123451
Molecular FormulaC12H11ClF2N2O3
Molecular Weight304.68 g/mol
Exact Mass304.04
IUPAC Name(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(Cl)CC1
InChIInChI=1S/C12H11ClF2N2O3/c13-7-1-3-16(4-2-7)12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-7H,1-4H2
InChIKeyVCTXPNKDGBACHL-UHFFFAOYSA-N
XLogP2.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.68
LogP ≤ 52.72
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

[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107122468
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
1-(2-bromo-5-fluoro-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119355289
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123569
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(4-chloropiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299535
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910

Frequently Asked Questions

What is the IUPAC name of (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The IUPAC name of (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone (CID 107123451) is (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone is O=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(Cl)CC1.
What is the InChIKey of (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The InChIKey is VCTXPNKDGBACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O3/c13-7-1-3-16(4-2-7)12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-7H,1-4H2.
What are the key properties of (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone has a molecular weight of 304.68 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 107123451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).