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

C8H3ClF3NO4 — CID 178201491

IUPAC2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO4/c9-5-2-4(8(10,11)12)6(13(16)17)1-3(5)7(14)15/h1-2H,(H,14,15)
InChIKeyYVQZFMXJJFBZAC-UHFFFAOYSA-N
MW269.56 g/mol
LogP2.97
Rot. Bonds2

About 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid

2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid (PubChem CID 178201491) has the molecular formula C8H3ClF3NO4 and a molecular weight of 269.56 g/mol. Its IUPAC name is 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
PubChem CID178201491
Molecular FormulaC8H3ClF3NO4
Molecular Weight269.56 g/mol
Exact Mass268.97
IUPAC Name2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H3ClF3NO4/c9-5-2-4(8(10,11)12)6(13(16)17)1-3(5)7(14)15/h1-2H,(H,14,15)
InChIKeyYVQZFMXJJFBZAC-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

methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
3-[2-chloro-5-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 14835989
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 139291505
N-(4-chlorophenyl)-2-hydroxy-5-nitro-4-(trifluoromethyl)benzamide
CID 154198896
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid (CID 178201491) is 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid?
The InChIKey is YVQZFMXJJFBZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO4/c9-5-2-4(8(10,11)12)6(13(16)17)1-3(5)7(14)15/h1-2H,(H,14,15).
What are the key properties of 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid?
2-chloro-5-nitro-4-(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 2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 178201491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).