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

C10H5ClF3NO2 — CID 134646252

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

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

methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate (PubChem CID 134646252) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
PubChem CID134646252
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Namemethyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF3NO2/c1-17-9(16)5-2-6(4-15)8(11)7(3-5)10(12,13)14/h2-3H,1H3
InChIKeyFTXIAOIGGTVAID-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 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate (CID 134646252) is methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C#N)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate?
The InChIKey is FTXIAOIGGTVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c1-17-9(16)5-2-6(4-15)8(11)7(3-5)10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate?
methyl 4-chloro-3-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 4-chloro-3-cyano-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134646252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).