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

C12H12FNO2 — CID 75366565

IUPACmethyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccccc1F
InChIInChI=1S/C12H12FNO2/c1-12(8-14,11(15)16-2)7-9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3
InChIKeyPXISKWGPFWEEHH-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.07
Rot. Bonds3

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

methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate (PubChem CID 75366565) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
PubChem CID75366565
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Namemethyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccccc1F
InChIInChI=1S/C12H12FNO2/c1-12(8-14,11(15)16-2)7-9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3
InChIKeyPXISKWGPFWEEHH-UHFFFAOYSA-N
XLogP2.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3-(2-fluorophenyl)-2-methylpropanoic acid
CID 75532046
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
CID 75366566
3-(2-fluorophenyl)-2-methyl-2-(methylamino)propanenitrile
CID 114831782
methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
methyl 2-[2-(2-fluorophenyl)ethyl-methylamino]-2-methylpropanoate
CID 115128600
2-[(2-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 28702608
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 106487932
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
CID 114834429
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 103051012

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate (CID 75366565) is methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate is COC(=O)C(C)(C#N)Cc1ccccc1F.
What is the InChIKey of methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate?
The InChIKey is PXISKWGPFWEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-12(8-14,11(15)16-2)7-9-5-3-4-6-10(9)13/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate?
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate has a molecular weight of 221.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 75366565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).