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

C11H8F3NO2 — CID 171028603

IUPACmethyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)5-8-3-2-7(6-15)4-9(8)11(12,13)14/h2-4H,5H2,1H3
InChIKeyPYHOXJYTFUPBQN-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.29
Rot. Bonds2

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

methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate (PubChem CID 171028603) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
PubChem CID171028603
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Namemethyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)5-8-3-2-7(6-15)4-9(8)11(12,13)14/h2-4H,5H2,1H3
InChIKeyPYHOXJYTFUPBQN-UHFFFAOYSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-bromo-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134634220
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate (CID 171028603) is methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is PYHOXJYTFUPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-10(16)5-8-3-2-7(6-15)4-9(8)11(12,13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 243.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 171028603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).