4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid

C12H8FNO5S — CID 19620593

IUPAC4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H8FNO5S/c13-8-1-2-10(9(4-8)14(17)18)19-5-7-3-11(12(15)16)20-6-7/h1-4,6H,5H2,(H,15,16)
InChIKeyMCJWZJQJWQBYLD-UHFFFAOYSA-N
MW297.26 g/mol
LogP3.07
Rot. Bonds5

About 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid

4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 19620593) has the molecular formula C12H8FNO5S and a molecular weight of 297.26 g/mol. Its IUPAC name is 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID19620593
Molecular FormulaC12H8FNO5S
Molecular Weight297.26 g/mol
Exact Mass297.01
IUPAC Name4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H8FNO5S/c13-8-1-2-10(9(4-8)14(17)18)19-5-7-3-11(12(15)16)20-6-7/h1-4,6H,5H2,(H,15,16)
InChIKeyMCJWZJQJWQBYLD-UHFFFAOYSA-N
XLogP3.07
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2,5-difluorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501025
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
N-(4-fluoro-2-methylphenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501024
N-(4-chloro-2-nitrophenyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469689
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19501052
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
[4-[(3,5-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 105404109
N-(3-chlorophenyl)-4-[(2-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19501054
2-[1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65498478

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid (CID 19620593) is 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid is O=C(O)c1cc(COc2ccc(F)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is MCJWZJQJWQBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO5S/c13-8-1-2-10(9(4-8)14(17)18)19-5-7-3-11(12(15)16)20-6-7/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid?
4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 297.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-nitrophenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19620593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).