[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate

C16H6F7NO5 — CID 177393658

IUPAC[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(OC(=O)c1cccc(F)c1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H6F7NO5/c17-11-3-1-2-9(12(11)16(21,22)23)14(26)29-13(25)8-5-4-7(24(27)28)6-10(8)15(18,19)20/h1-6H
InChIKeyVXBNSTLCUBDHIN-UHFFFAOYSA-N
MW425.21 g/mol
LogP4.77
Rot. Bonds3

About [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate

[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 177393658) has the molecular formula C16H6F7NO5 and a molecular weight of 425.21 g/mol. Its IUPAC name is [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate
PubChem CID177393658
Molecular FormulaC16H6F7NO5
Molecular Weight425.21 g/mol
Exact Mass425.01
IUPAC Name[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate
SMILESO=C(OC(=O)c1cccc(F)c1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H6F7NO5/c17-11-3-1-2-9(12(11)16(21,22)23)14(26)29-13(25)8-5-4-7(24(27)28)6-10(8)15(18,19)20/h1-6H
InChIKeyVXBNSTLCUBDHIN-UHFFFAOYSA-N
XLogP4.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.21
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-fluorobenzoyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 18543617
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
N-(3-formylphenyl)-4-nitro-2-(trifluoromethyl)benzamide
CID 89152402
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide;N-[4-nitro-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 161450326
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 4618740
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate (CID 177393658) is [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate is O=C(OC(=O)c1cccc(F)c1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is VXBNSTLCUBDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F7NO5/c17-11-3-1-2-9(12(11)16(21,22)23)14(26)29-13(25)8-5-4-7(24(27)28)6-10(8)15(18,19)20/h1-6H.
What are the key properties of [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate?
[4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 425.21 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-(trifluoromethyl)benzoyl] 3-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 177393658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).