2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid

C12H12F3NO5 — CID 104825173

IUPAC2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid
SMILESO=C(O)c1c(COCCCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)5-2-6-21-7-8-3-1-4-9(16(19)20)10(8)11(17)18/h1,3-4H,2,5-7H2,(H,17,18)
InChIKeyMXZLXKHBDRMDOU-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.15
Rot. Bonds7

About 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid

2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid (PubChem CID 104825173) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid
PubChem CID104825173
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid
SMILESO=C(O)c1c(COCCCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)5-2-6-21-7-8-3-1-4-9(16(19)20)10(8)11(17)18/h1,3-4H,2,5-7H2,(H,17,18)
InChIKeyMXZLXKHBDRMDOU-UHFFFAOYSA-N
XLogP3.15
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
CID 104825177
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
2-fluoro-6-nitrobenzoic acid
CID 603758
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The IUPAC name of 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid (CID 104825173) is 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The canonical SMILES for 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid is O=C(O)c1c(COCCCC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid?
The InChIKey is MXZLXKHBDRMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5/c13-12(14,15)5-2-6-21-7-8-3-1-4-9(16(19)20)10(8)11(17)18/h1,3-4H,2,5-7H2,(H,17,18).
What are the key properties of 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid?
2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid has a molecular weight of 307.22 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid is sourced from PubChem (CID 104825173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).