[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone

C19H18F2N2O4 — CID 46028986

IUPAC[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(OCc2cccc(F)c2F)C1
InChIInChI=1S/C19H18F2N2O4/c20-17-5-1-3-14(18(17)21)12-27-16-4-2-10-22(11-16)19(24)13-6-8-15(9-7-13)23(25)26/h1,3,5-9,16H,2,4,10-12H2
InChIKeyISASGYMUIWHQHI-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.69
Rot. Bonds5

About [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone

[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 46028986) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID46028986
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(OCc2cccc(F)c2F)C1
InChIInChI=1S/C19H18F2N2O4/c20-17-5-1-3-14(18(17)21)12-27-16-4-2-10-22(11-16)19(24)13-6-8-15(9-7-13)23(25)26/h1,3,5-9,16H,2,4,10-12H2
InChIKeyISASGYMUIWHQHI-UHFFFAOYSA-N
XLogP3.69
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 46028986) is [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(OCc2cccc(F)c2F)C1.
What is the InChIKey of [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is ISASGYMUIWHQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c20-17-5-1-3-14(18(17)21)12-27-16-4-2-10-22(11-16)19(24)13-6-8-15(9-7-13)23(25)26/h1,3,5-9,16H,2,4,10-12H2.
What are the key properties of [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone?
[3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 376.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 46028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).