methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate

C11H7ClF3NO2 — CID 134646482

IUPACmethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(CCl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)7-3-2-6(5-16)8(4-12)9(7)11(13,14)15/h2-3H,4H2,1H3
InChIKeyXUQGBAOSVGNKFJ-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.10
Rot. Bonds2

About methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate

methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate (PubChem CID 134646482) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
PubChem CID134646482
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Namemethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(CCl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3NO2/c1-18-10(17)7-3-2-6(5-16)8(4-12)9(7)11(13,14)15/h2-3H,4H2,1H3
InChIKeyXUQGBAOSVGNKFJ-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
CID 134646376
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646490
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate (CID 134646482) is methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(C#N)c(CCl)c1C(F)(F)F.
What is the InChIKey of methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
The InChIKey is XUQGBAOSVGNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c1-18-10(17)7-3-2-6(5-16)8(4-12)9(7)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate?
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate has a molecular weight of 277.63 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).