3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile

C11H10F3N — CID 91883787

IUPAC3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile
SMILESCCc1cc(C#N)ccc1CC(F)(F)F
InChIInChI=1S/C11H10F3N/c1-2-9-5-8(7-15)3-4-10(9)6-11(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDQHWADLLJXURRJ-UHFFFAOYSA-N
MW213.20 g/mol
LogP3.23
Rot. Bonds2

About 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile

3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile (PubChem CID 91883787) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile.

Molecular Properties

Compound Name3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile
PubChem CID91883787
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile
SMILESCCc1cc(C#N)ccc1CC(F)(F)F
InChIInChI=1S/C11H10F3N/c1-2-9-5-8(7-15)3-4-10(9)6-11(12,13)14/h3-5H,2,6H2,1H3
InChIKeyDQHWADLLJXURRJ-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
4-(difluoromethyl)-3-ethylbenzonitrile
CID 171631043
3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
CID 170438138
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
3,4-bis(chloromethyl)benzonitrile
CID 154362906
3,5-diethyl-4-hydroxybenzonitrile
CID 21017

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile?
The IUPAC name of 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile (CID 91883787) is 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile.
What is the SMILES notation for 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile?
The canonical SMILES for 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile is CCc1cc(C#N)ccc1CC(F)(F)F.
What is the InChIKey of 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile?
The InChIKey is DQHWADLLJXURRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N/c1-2-9-5-8(7-15)3-4-10(9)6-11(12,13)14/h3-5H,2,6H2,1H3.
What are the key properties of 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile?
3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile has a molecular weight of 213.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile is sourced from PubChem (CID 91883787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).