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

C14H16F2N2O3 — CID 115874347

IUPAC(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1C
InChIInChI=1S/C14H16F2N2O3/c1-8-3-4-17(7-9(8)2)14(19)10-5-12(16)13(18(20)21)6-11(10)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGJCDRQLXWJIJFI-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.99
Rot. Bonds2

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

(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone (PubChem CID 115874347) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
PubChem CID115874347
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1C
InChIInChI=1S/C14H16F2N2O3/c1-8-3-4-17(7-9(8)2)14(19)10-5-12(16)13(18(20)21)6-11(10)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGJCDRQLXWJIJFI-UHFFFAOYSA-N
XLogP2.99
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
(3,4-dimethylpiperidin-1-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297610
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone (CID 115874347) is (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(F)c([N+](=O)[O-])cc2F)CC1C.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is GJCDRQLXWJIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-8-3-4-17(7-9(8)2)14(19)10-5-12(16)13(18(20)21)6-11(10)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone?
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 298.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 115874347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).