3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid

C18H13Cl2F3N2O4 — CID 151553471

IUPAC3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2F3N2O4/c19-11-6-10(7-12(20)8-11)17(18(21,22)23)4-5-24(9-17)14-3-1-2-13(16(26)27)15(14)25(28)29/h1-3,6-8H,4-5,9H2,(H,26,27)
InChIKeyQAZDOFGSCHGSRI-UHFFFAOYSA-N
MW449.21 g/mol
LogP5.31
Rot. Bonds4

About 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid

3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid (PubChem CID 151553471) has the molecular formula C18H13Cl2F3N2O4 and a molecular weight of 449.21 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
PubChem CID151553471
Molecular FormulaC18H13Cl2F3N2O4
Molecular Weight449.21 g/mol
Exact Mass448.02
IUPAC Name3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl2F3N2O4/c19-11-6-10(7-12(20)8-11)17(18(21,22)23)4-5-24(9-17)14-3-1-2-13(16(26)27)15(14)25(28)29/h1-3,6-8H,4-5,9H2,(H,26,27)
InChIKeyQAZDOFGSCHGSRI-UHFFFAOYSA-N
XLogP5.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.21
LogP ≤ 55.31
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-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 25100397
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810692
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methyl-N-(thietan-2-ylmethyl)pyridine-3-carboxamide
CID 56960621
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid (CID 151553471) is 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid is O=C(O)c1cccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
The InChIKey is QAZDOFGSCHGSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O4/c19-11-6-10(7-12(20)8-11)17(18(21,22)23)4-5-24(9-17)14-3-1-2-13(16(26)27)15(14)25(28)29/h1-3,6-8H,4-5,9H2,(H,26,27).
What are the key properties of 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid?
3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid has a molecular weight of 449.21 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 151553471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).