methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate

C12H11ClFNO2 — CID 75366566

IUPACmethyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6H2,1-2H3
InChIKeyQIOKAFSCTSBGIE-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate

methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate (PubChem CID 75366566) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
PubChem CID75366566
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Namemethyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6H2,1-2H3
InChIKeyQIOKAFSCTSBGIE-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
3-(2-chloro-6-fluorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82128288
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 106487932
methyl (2R)-2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-methylpropanoate
CID 175813154
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
CID 43725907
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-cyclohexylpropanoate
CID 23374248

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate (CID 75366566) is methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate is COC(=O)C(C)(C#N)Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate?
The InChIKey is QIOKAFSCTSBGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate?
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate has a molecular weight of 255.68 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate is sourced from PubChem (CID 75366566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).