methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate

C10H5ClF3NO3 — CID 134646205

IUPACmethyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO3/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3
InChIKeyQKGAOOMLBFEXHR-UHFFFAOYSA-N
MW279.60 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate

methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate (PubChem CID 134646205) has the molecular formula C10H5ClF3NO3 and a molecular weight of 279.60 g/mol. Its IUPAC name is methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
PubChem CID134646205
Molecular FormulaC10H5ClF3NO3
Molecular Weight279.60 g/mol
Exact Mass278.99
IUPAC Namemethyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1c(C#N)cc(Cl)cc1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO3/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3
InChIKeyQKGAOOMLBFEXHR-UHFFFAOYSA-N
XLogP2.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.60
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 4-(bromomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646062
methyl 2-cyano-6-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646744
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
CID 134646277
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 2-cyano-6-formyl-4-(trifluoromethoxy)benzoate
CID 134647364
methyl 6-cyano-2-ethyl-3-(trifluoromethoxy)benzoate
CID 134613349
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate (CID 134646205) is methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate is COC(=O)c1c(C#N)cc(Cl)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate?
The InChIKey is QKGAOOMLBFEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO3/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate?
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate has a molecular weight of 279.60 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134646205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).