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

C13H15F2N3O3 — CID 79990736

IUPAC(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15F2N3O3/c1-7-2-8(16)6-17(5-7)13(19)9-3-10(14)11(15)4-12(9)18(20)21/h3-4,7-8H,2,5-6,16H2,1H3
InChIKeyQSHCJKCDVPOYBW-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.68
Rot. Bonds2

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

(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone (PubChem CID 79990736) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
PubChem CID79990736
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15F2N3O3/c1-7-2-8(16)6-17(5-7)13(19)9-3-10(14)11(15)4-12(9)18(20)21/h3-4,7-8H,2,5-6,16H2,1H3
InChIKeyQSHCJKCDVPOYBW-UHFFFAOYSA-N
XLogP1.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
(3-amino-5-methylpiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 79992614
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 79994422
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(3-amino-5-methylpiperidin-1-yl)-(2,3-difluorophenyl)methanone
CID 79993492
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
(3-amino-5-methylpiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 79994306
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone (CID 79990736) is (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone is CC1CC(N)CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The InChIKey is QSHCJKCDVPOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-7-2-8(16)6-17(5-7)13(19)9-3-10(14)11(15)4-12(9)18(20)21/h3-4,7-8H,2,5-6,16H2,1H3.
What are the key properties of (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone has a molecular weight of 299.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 79990736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).