3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

C10H8F3NO5 — CID 112576193

IUPAC3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1c(C(=O)O)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8F3NO5/c1-5(10(11,12)13)19-8-6(9(15)16)3-2-4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyITVZEFOYHCTEHY-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.62
Rot. Bonds4

About 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (PubChem CID 112576193) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
PubChem CID112576193
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1c(C(=O)O)cccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8F3NO5/c1-5(10(11,12)13)19-8-6(9(15)16)3-2-4-7(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyITVZEFOYHCTEHY-UHFFFAOYSA-N
XLogP2.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.62
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

1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 66276514
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxylic acid
CID 66275211

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (CID 112576193) is 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is CC(Oc1c(C(=O)O)cccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The InChIKey is ITVZEFOYHCTEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5/c1-5(10(11,12)13)19-8-6(9(15)16)3-2-4-7(8)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid has a molecular weight of 279.17 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 112576193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).