methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate

C9H5ClF3NO4 — CID 58376260

IUPACmethyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c1-18-8(15)4-2-7(14(16)17)6(10)3-5(4)9(11,12)13/h2-3H,1H3
InChIKeyVFJCIVFMXRGYFH-UHFFFAOYSA-N
MW283.59 g/mol
LogP3.05
Rot. Bonds2

About methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate

methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate (PubChem CID 58376260) has the molecular formula C9H5ClF3NO4 and a molecular weight of 283.59 g/mol. Its IUPAC name is methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
PubChem CID58376260
Molecular FormulaC9H5ClF3NO4
Molecular Weight283.59 g/mol
Exact Mass282.99
IUPAC Namemethyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H5ClF3NO4/c1-18-8(15)4-2-7(14(16)17)6(10)3-5(4)9(11,12)13/h2-3H,1H3
InChIKeyVFJCIVFMXRGYFH-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate (CID 58376260) is methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate is COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate?
The InChIKey is VFJCIVFMXRGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO4/c1-18-8(15)4-2-7(14(16)17)6(10)3-5(4)9(11,12)13/h2-3H,1H3.
What are the key properties of methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate?
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate has a molecular weight of 283.59 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58376260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).