(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane

C16H14F3NO5 — CID 90828965

IUPAC(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
SMILESCC.COc1ccc(C(=O)Oc2cc(F)c([N+](=O)[O-])c(F)c2)c(F)c1
InChIInChI=1S/C14H8F3NO5.C2H6/c1-22-7-2-3-9(10(15)4-7)14(19)23-8-5-11(16)13(18(20)21)12(17)6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyBZWYETRUKKWPQP-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.27
Rot. Bonds4

About (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane

(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane (PubChem CID 90828965) has the molecular formula C16H14F3NO5 and a molecular weight of 357.28 g/mol. Its IUPAC name is (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane.

Molecular Properties

Compound Name(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
PubChem CID90828965
Molecular FormulaC16H14F3NO5
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Name(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
SMILESCC.COc1ccc(C(=O)Oc2cc(F)c([N+](=O)[O-])c(F)c2)c(F)c1
InChIInChI=1S/C14H8F3NO5.C2H6/c1-22-7-2-3-9(10(15)4-7)14(19)23-8-5-11(16)13(18(20)21)12(17)6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyBZWYETRUKKWPQP-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
(3-methyl-4-nitrophenyl) 4-bromo-2-fluorobenzoate
CID 55414464
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509220
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane?
The IUPAC name of (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane (CID 90828965) is (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane.
What is the SMILES notation for (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane?
The canonical SMILES for (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane is CC.COc1ccc(C(=O)Oc2cc(F)c([N+](=O)[O-])c(F)c2)c(F)c1.
What is the InChIKey of (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane?
The InChIKey is BZWYETRUKKWPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO5.C2H6/c1-22-7-2-3-9(10(15)4-7)14(19)23-8-5-11(16)13(18(20)21)12(17)6-8;1-2/h2-6H,1H3;1-2H3.
What are the key properties of (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane?
(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane has a molecular weight of 357.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane is sourced from PubChem (CID 90828965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).