methyl 2-chloro-4-(trifluoromethyl)benzoate

C9H6ClF3O2 — CID 23499962

IUPACmethyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6ClF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3
InChIKeyQJZUPDUXEBVQHR-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.15
Rot. Bonds1

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

methyl 2-chloro-4-(trifluoromethyl)benzoate (PubChem CID 23499962) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is methyl 2-chloro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(trifluoromethyl)benzoate
PubChem CID23499962
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Namemethyl 2-chloro-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6ClF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3
InChIKeyQJZUPDUXEBVQHR-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-chloro-4-(trifluoromethyl)benzoate (CID 23499962) is methyl 2-chloro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(trifluoromethyl)benzoate?
The InChIKey is QJZUPDUXEBVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3.
What are the key properties of methyl 2-chloro-4-(trifluoromethyl)benzoate?
methyl 2-chloro-4-(trifluoromethyl)benzoate has a molecular weight of 238.59 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 23499962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).