2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione

C13H11F2NO3 — CID 155104282

IUPAC2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione
SMILESCCNC1=C(OC(F)F)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11F2NO3/c1-2-16-9-10(17)7-5-3-4-6-8(7)11(18)12(9)19-13(14)15/h3-6,13,16H,2H2,1H3
InChIKeyDQOOXGNDHSAYHQ-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.13
Rot. Bonds4

About 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione

2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione (PubChem CID 155104282) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione
PubChem CID155104282
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione
SMILESCCNC1=C(OC(F)F)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11F2NO3/c1-2-16-9-10(17)7-5-3-4-6-8(7)11(18)12(9)19-13(14)15/h3-6,13,16H,2H2,1H3
InChIKeyDQOOXGNDHSAYHQ-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione (CID 155104282) is 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione is CCNC1=C(OC(F)F)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione?
The InChIKey is DQOOXGNDHSAYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-2-16-9-10(17)7-5-3-4-6-8(7)11(18)12(9)19-13(14)15/h3-6,13,16H,2H2,1H3.
What are the key properties of 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione?
2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione has a molecular weight of 267.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-(ethylamino)naphthalene-1,4-dione is sourced from PubChem (CID 155104282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).