1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one

C16H16F2N2O4 — CID 15841012

IUPAC1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H16F2N2O4/c17-9-16(10-18)8-13(19-6-2-1-3-15(19)21)12-7-11(20(22)23)4-5-14(12)24-16/h4-5,7-8H,1-3,6,9-10H2
InChIKeyXAPATMVMXNUEKL-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.02
Rot. Bonds4

About 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one

1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one (PubChem CID 15841012) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
PubChem CID15841012
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H16F2N2O4/c17-9-16(10-18)8-13(19-6-2-1-3-15(19)21)12-7-11(20(22)23)4-5-14(12)24-16/h4-5,7-8H,1-3,6,9-10H2
InChIKeyXAPATMVMXNUEKL-UHFFFAOYSA-N
XLogP3.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.02
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 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one (CID 15841012) is 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one is O=C1CCCCN1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one?
The InChIKey is XAPATMVMXNUEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-9-16(10-18)8-13(19-6-2-1-3-15(19)21)12-7-11(20(22)23)4-5-14(12)24-16/h4-5,7-8H,1-3,6,9-10H2.
What are the key properties of 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one?
1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one has a molecular weight of 338.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 15841012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).