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

C13H13ClF2N2O3 — CID 107123572

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CC1Cl
InChIInChI=1S/C13H13ClF2N2O3/c1-7-2-3-17(6-10(7)14)13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,2-3,6H2,1H3
InChIKeyKXRCXWGWGDALGI-UHFFFAOYSA-N
MW318.71 g/mol
LogP2.96
Rot. Bonds2

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

(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone (PubChem CID 107123572) has the molecular formula C13H13ClF2N2O3 and a molecular weight of 318.71 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
PubChem CID107123572
Molecular FormulaC13H13ClF2N2O3
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CC1Cl
InChIInChI=1S/C13H13ClF2N2O3/c1-7-2-3-17(6-10(7)14)13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,2-3,6H2,1H3
InChIKeyKXRCXWGWGDALGI-UHFFFAOYSA-N
XLogP2.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 52.96
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-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123569
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 102961602

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone (CID 107123572) is (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone is CC1CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CC1Cl.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
The InChIKey is KXRCXWGWGDALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O3/c1-7-2-3-17(6-10(7)14)13(19)9-4-8(15)5-11(12(9)16)18(20)21/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone has a molecular weight of 318.71 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 107123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).