2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid

C8H4F3NO5 — CID 174494809

IUPAC2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
SMILESCOc1c(F)c(F)c(C(=O)O)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO5/c1-17-7-5(11)3(9)2(8(13)14)4(10)6(7)12(15)16/h1H3,(H,13,14)
InChIKeyNXAHEQIOXWHJPQ-UHFFFAOYSA-N
MW251.12 g/mol
LogP1.72
Rot. Bonds3

About 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid

2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid (PubChem CID 174494809) has the molecular formula C8H4F3NO5 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
PubChem CID174494809
Molecular FormulaC8H4F3NO5
Molecular Weight251.12 g/mol
Exact Mass251.00
IUPAC Name2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
SMILESCOc1c(F)c(F)c(C(=O)O)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO5/c1-17-7-5(11)3(9)2(8(13)14)4(10)6(7)12(15)16/h1H3,(H,13,14)
InChIKeyNXAHEQIOXWHJPQ-UHFFFAOYSA-N
XLogP1.72
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid
CID 174808124
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
4-methoxy-3-nitrophthalic acid
CID 22663212

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid?
The IUPAC name of 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid (CID 174494809) is 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid is COc1c(F)c(F)c(C(=O)O)c(F)c1[N+](=O)[O-].
What is the InChIKey of 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid?
The InChIKey is NXAHEQIOXWHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO5/c1-17-7-5(11)3(9)2(8(13)14)4(10)6(7)12(15)16/h1H3,(H,13,14).
What are the key properties of 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid?
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid has a molecular weight of 251.12 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 174494809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).