methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate

C10H5ClF3NO2 — CID 134646245

IUPACmethyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF3NO2/c1-17-9(16)5-2-7(10(12,13)14)6(4-15)8(11)3-5/h2-3H,1H3
InChIKeyLUKWLYPCQLIDQA-UHFFFAOYSA-N
MW263.60 g/mol
LogP3.02
Rot. Bonds1

About methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate

methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate (PubChem CID 134646245) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
PubChem CID134646245
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Namemethyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF3NO2/c1-17-9(16)5-2-7(10(12,13)14)6(4-15)8(11)3-5/h2-3H,1H3
InChIKeyLUKWLYPCQLIDQA-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate (CID 134646245) is methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate is COC(=O)c1cc(Cl)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate?
The InChIKey is LUKWLYPCQLIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c1-17-9(16)5-2-7(10(12,13)14)6(4-15)8(11)3-5/h2-3H,1H3.
What are the key properties of methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate?
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate has a molecular weight of 263.60 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).