methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate

C12H8F3NO3 — CID 134658301

IUPACmethyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)4-7-2-8(5-16)9(6-17)3-10(7)12(13,14)15/h2-3,6H,4H2,1H3
InChIKeyUEKHMQPQDMBQNN-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate

methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134658301) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
PubChem CID134658301
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Namemethyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)c(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3/c1-19-11(18)4-7-2-8(5-16)9(6-17)3-10(7)12(13,14)15/h2-3,6H,4H2,1H3
InChIKeyUEKHMQPQDMBQNN-UHFFFAOYSA-N
XLogP2.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.11
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 2-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
CID 134635476
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301
methyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethyl)phenyl]acetate
CID 134635188
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097366
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171024772
methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate (CID 134658301) is methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(C#N)c(C=O)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is UEKHMQPQDMBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-19-11(18)4-7-2-8(5-16)9(6-17)3-10(7)12(13,14)15/h2-3,6H,4H2,1H3.
What are the key properties of methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate?
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 271.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).