5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

C11H10F3NO5 — CID 139291505

IUPAC5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCC(C)Oc1cc(C(F)(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO5/c1-5(2)20-9-4-7(11(12,13)14)6(10(16)17)3-8(9)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyOSOVUJJDTLCUSB-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.10
Rot. Bonds4

About 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid

5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (PubChem CID 139291505) has the molecular formula C11H10F3NO5 and a molecular weight of 293.20 g/mol. Its IUPAC name is 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
PubChem CID139291505
Molecular FormulaC11H10F3NO5
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Name5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
SMILESCC(C)Oc1cc(C(F)(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO5/c1-5(2)20-9-4-7(11(12,13)14)6(10(16)17)3-8(9)15(18)19/h3-5H,1-2H3,(H,16,17)
InChIKeyOSOVUJJDTLCUSB-UHFFFAOYSA-N
XLogP3.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.10
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

1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
CID 118238787
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid (CID 139291505) is 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is CC(C)Oc1cc(C(F)(F)F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
The InChIKey is OSOVUJJDTLCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5/c1-5(2)20-9-4-7(11(12,13)14)6(10(16)17)3-8(9)15(18)19/h3-5H,1-2H3,(H,16,17).
What are the key properties of 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid?
5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid has a molecular weight of 293.20 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 139291505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).