4-(2,2,2-trifluoroethoxy)benzonitrile

C9H6F3NO — CID 10954594

IUPAC4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyASHNFUJQYKNUCF-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.50
Rot. Bonds2

About 4-(2,2,2-trifluoroethoxy)benzonitrile

4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 10954594) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID10954594
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,6H2
InChIKeyASHNFUJQYKNUCF-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tyrphostin A1
CID 2063
4-Benzyloxybenzonitrile
CID 561371
4-Methoxybenzonitrile
CID 70129
Benzeneacetonitrile, 4-methoxy-
CID 66031
p-Cyanophenyl acetate
CID 83062
2H-1-Benzopyran-3-carbonitrile
CID 42438
cis,trans-4-Methoxycinnamonitrile
CID 1549677
3-Methoxybenzonitrile
CID 73712
4-Ethoxystyrene
CID 79570
Benzonitrile, 4,4'-oxybis-
CID 81004
Benzene, 1-ethoxy-4-methyl-
CID 73955
p-Ethylphenetole
CID 74107

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)benzonitrile (CID 10954594) is 4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is ASHNFUJQYKNUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,6H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)benzonitrile?
4-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 10954594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).