2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile

C11H10F3NO2 — CID 170997989

IUPAC2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
SMILESCCOc1ccc(CC#N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-2-16-9-4-3-8(5-6-15)10(7-9)17-11(12,13)14/h3-4,7H,2,5H2,1H3
InChIKeyUUMPXIKBZFETJS-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile

2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 170997989) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID170997989
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
SMILESCCOc1ccc(CC#N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-2-16-9-4-3-8(5-6-15)10(7-9)17-11(12,13)14/h3-4,7H,2,5H2,1H3
InChIKeyUUMPXIKBZFETJS-UHFFFAOYSA-N
XLogP3.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
4-ethoxy-1-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999648
[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
CID 142787488
[2-ethoxy-4-(trifluoromethoxy)phenyl]methanol
CID 170997954
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
CID 102359044
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237
2-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]acetonitrile
CID 170837261

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile (CID 170997989) is 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile is CCOc1ccc(CC#N)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is UUMPXIKBZFETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-8(5-6-15)10(7-9)17-11(12,13)14/h3-4,7H,2,5H2,1H3.
What are the key properties of 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile?
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 245.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 170997989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).