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

C13H13F3N2O3 — CID 110317049

IUPAC(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
SMILESCC1CCCN(C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)C1
InChIInChI=1S/C13H13F3N2O3/c1-7-3-2-4-17(6-7)13(19)8-5-9(18(20)21)11(15)12(16)10(8)14/h5,7H,2-4,6H2,1H3
InChIKeyJSEFFHMIVRRDRI-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.88
Rot. Bonds2

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

(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone (PubChem CID 110317049) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
PubChem CID110317049
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
SMILESCC1CCCN(C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)C1
InChIInChI=1S/C13H13F3N2O3/c1-7-3-2-4-17(6-7)13(19)8-5-9(18(20)21)11(15)12(16)10(8)14/h5,7H,2-4,6H2,1H3
InChIKeyJSEFFHMIVRRDRI-UHFFFAOYSA-N
XLogP2.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
(2S)-N-cyclohexyl-1-(2,3,4-trifluoro-5-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 110313250
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone?
The IUPAC name of (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone (CID 110317049) is (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone.
What is the SMILES notation for (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone?
The canonical SMILES for (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone is CC1CCCN(C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)C1.
What is the InChIKey of (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone?
The InChIKey is JSEFFHMIVRRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-7-3-2-4-17(6-7)13(19)8-5-9(18(20)21)11(15)12(16)10(8)14/h5,7H,2-4,6H2,1H3.
What are the key properties of (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone?
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone has a molecular weight of 302.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone is sourced from PubChem (CID 110317049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).