methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate

C11H4Cl2F5NO2 — CID 150856894

IUPACmethyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C11H4Cl2F5NO2/c1-21-10(20)3(2-19)4-6(12)8(14)5(11(16,17)18)9(15)7(4)13/h3H,1H3
InChIKeyKREPVGMNAXNDRI-UHFFFAOYSA-N
MW348.05 g/mol
LogP4.07
Rot. Bonds2

About methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate

methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 150856894) has the molecular formula C11H4Cl2F5NO2 and a molecular weight of 348.05 g/mol. Its IUPAC name is methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate
PubChem CID150856894
Molecular FormulaC11H4Cl2F5NO2
Molecular Weight348.05 g/mol
Exact Mass346.95
IUPAC Namemethyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C11H4Cl2F5NO2/c1-21-10(20)3(2-19)4-6(12)8(14)5(11(16,17)18)9(15)7(4)13/h3H,1H3
InChIKeyKREPVGMNAXNDRI-UHFFFAOYSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.05
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
CID 134128582
2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 175250843
methyl 2,2-dicyanoacetate
CID 10931428
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
CID 146625013
methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate
CID 70365866
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
methyl 2-cyano-2-(4-cyano-2,3-dihydrofuran-5-yl)acetate
CID 102359688
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
CID 19914160
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate (CID 150856894) is methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate is COC(=O)C(C#N)c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is KREPVGMNAXNDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F5NO2/c1-21-10(20)3(2-19)4-6(12)8(14)5(11(16,17)18)9(15)7(4)13/h3H,1H3.
What are the key properties of methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 348.05 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 150856894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).