methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate

C11H6F3NO3 — CID 134647393

IUPACmethyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(C#N)c1C=O
InChIInChI=1S/C11H6F3NO3/c1-18-10(17)8-3-7(11(12,13)14)2-6(4-15)9(8)5-16/h2-3,5H,1H3
InChIKeyJBINUNQJNSFHQR-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate

methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate (PubChem CID 134647393) has the molecular formula C11H6F3NO3 and a molecular weight of 257.17 g/mol. Its IUPAC name is methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
PubChem CID134647393
Molecular FormulaC11H6F3NO3
Molecular Weight257.17 g/mol
Exact Mass257.03
IUPAC Namemethyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)cc(C#N)c1C=O
InChIInChI=1S/C11H6F3NO3/c1-18-10(17)8-3-7(11(12,13)14)2-6(4-15)9(8)5-16/h2-3,5H,1H3
InChIKeyJBINUNQJNSFHQR-UHFFFAOYSA-N
XLogP2.18
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyano-5-fluoro-2-formylbenzoate
CID 131475033
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858
methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate (CID 134647393) is methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)cc(C#N)c1C=O.
What is the InChIKey of methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate?
The InChIKey is JBINUNQJNSFHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO3/c1-18-10(17)8-3-7(11(12,13)14)2-6(4-15)9(8)5-16/h2-3,5H,1H3.
What are the key properties of methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate?
methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate has a molecular weight of 257.17 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-formyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134647393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).