2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid

C15H8ClF3N2O5 — CID 51035704

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H8ClF3N2O5/c16-10-5-4-7(6-9(10)15(17,18)19)20-13(22)8-2-1-3-11(21(25)26)12(8)14(23)24/h1-6H,(H,20,22)(H,23,24)
InChIKeyXUDPSNATLHGCEZ-UHFFFAOYSA-N
MW388.69 g/mol
LogP4.22
Rot. Bonds4

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid

2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid (PubChem CID 51035704) has the molecular formula C15H8ClF3N2O5 and a molecular weight of 388.69 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
PubChem CID51035704
Molecular FormulaC15H8ClF3N2O5
Molecular Weight388.69 g/mol
Exact Mass388.01
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C15H8ClF3N2O5/c16-10-5-4-7(6-9(10)15(17,18)19)20-13(22)8-2-1-3-11(21(25)26)12(8)14(23)24/h1-6H,(H,20,22)(H,23,24)
InChIKeyXUDPSNATLHGCEZ-UHFFFAOYSA-N
XLogP4.22
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 54.22
H-Bond Donors ≤ 52
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-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
CID 4609006
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
CID 6249380
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 103751854
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
2-chloro-N-(3,4-difluorophenyl)-3-nitrobenzamide
CID 115930795

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid (CID 51035704) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid?
The InChIKey is XUDPSNATLHGCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O5/c16-10-5-4-7(6-9(10)15(17,18)19)20-13(22)8-2-1-3-11(21(25)26)12(8)14(23)24/h1-6H,(H,20,22)(H,23,24).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid?
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid has a molecular weight of 388.69 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 51035704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).