4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione

C19H12F3NO4 — CID 21234003

IUPAC4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione
SMILESCOc1ccc(C(=O)C(F)(F)F)cc1NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C19H12F3NO4/c1-27-16-7-6-10(18(26)19(20,21)22)8-14(16)23-13-9-15(24)17(25)12-5-3-2-4-11(12)13/h2-9,23H,1H3
InChIKeyTVXMRDWPZRCAGL-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.66
Rot. Bonds4

About 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione

4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione (PubChem CID 21234003) has the molecular formula C19H12F3NO4 and a molecular weight of 375.30 g/mol. Its IUPAC name is 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione
PubChem CID21234003
Molecular FormulaC19H12F3NO4
Molecular Weight375.30 g/mol
Exact Mass375.07
IUPAC Name4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione
SMILESCOc1ccc(C(=O)C(F)(F)F)cc1NC1=CC(=O)C(=O)c2ccccc21
InChIInChI=1S/C19H12F3NO4/c1-27-16-7-6-10(18(26)19(20,21)22)8-14(16)23-13-9-15(24)17(25)12-5-3-2-4-11(12)13/h2-9,23H,1H3
InChIKeyTVXMRDWPZRCAGL-UHFFFAOYSA-N
XLogP3.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
3-[2,5-bis(trifluoromethyl)anilino]-4-methoxybenzoic acid
CID 155291425
4-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47063072
methyl 4-methoxy-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3481209
4-methoxy-3-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 63374757
1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone
CID 42638415
2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
CID 83950774
4-methoxy-N,N-dimethyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 60537647
3-anilino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 18626285
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione?
The IUPAC name of 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione (CID 21234003) is 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione.
What is the SMILES notation for 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione?
The canonical SMILES for 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione is COc1ccc(C(=O)C(F)(F)F)cc1NC1=CC(=O)C(=O)c2ccccc21.
What is the InChIKey of 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione?
The InChIKey is TVXMRDWPZRCAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO4/c1-27-16-7-6-10(18(26)19(20,21)22)8-14(16)23-13-9-15(24)17(25)12-5-3-2-4-11(12)13/h2-9,23H,1H3.
What are the key properties of 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione?
4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione has a molecular weight of 375.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(2,2,2-trifluoroacetyl)anilino]naphthalene-1,2-dione is sourced from PubChem (CID 21234003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).