2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

C14H8F3NO5 — CID 578334

IUPAC2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3NO5/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyQYMYSTUGDQHGKX-UHFFFAOYSA-N
MW327.21 g/mol
LogP4.10
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid

2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 578334) has the molecular formula C14H8F3NO5 and a molecular weight of 327.21 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID578334
Molecular FormulaC14H8F3NO5
Molecular Weight327.21 g/mol
Exact Mass327.04
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3NO5/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyQYMYSTUGDQHGKX-UHFFFAOYSA-N
XLogP4.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
N-cyclohexyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 38112749
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
CID 162325333
CID 162325333
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126097917
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid (CID 578334) is 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is O=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is QYMYSTUGDQHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO5/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid?
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 327.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 578334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).