4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

C8H3ClF3NO4 — CID 22137841

IUPAC4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15)
InChIKeyQMHLEMNSBVDXQD-UHFFFAOYSA-N
MW269.56 g/mol
LogP2.97
Rot. Bonds2

About 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid (PubChem CID 22137841) has the molecular formula C8H3ClF3NO4 and a molecular weight of 269.56 g/mol. Its IUPAC name is 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
PubChem CID22137841
Molecular FormulaC8H3ClF3NO4
Molecular Weight269.56 g/mol
Exact Mass268.97
IUPAC Name4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15)
InChIKeyQMHLEMNSBVDXQD-UHFFFAOYSA-N
XLogP2.97
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid (CID 22137841) is 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid?
The InChIKey is QMHLEMNSBVDXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO4/c9-6-4(8(10,11)12)1-3(7(14)15)2-5(6)13(16)17/h1-2H,(H,14,15).
What are the key properties of 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid?
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid has a molecular weight of 269.56 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22137841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).