2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile

C11H9ClF3NO2 — CID 79035063

IUPAC2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1OCCOCC(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c12-9-2-1-3-10(8(9)6-16)18-5-4-17-7-11(13,14)15/h1-3H,4-5,7H2
InChIKeyBSMMYVCOWXHQPF-UHFFFAOYSA-N
MW279.64 g/mol
LogP3.17
Rot. Bonds5

About 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile

2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile (PubChem CID 79035063) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.64 g/mol. Its IUPAC name is 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
PubChem CID79035063
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.64 g/mol
Exact Mass279.03
IUPAC Name2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
SMILESN#Cc1c(Cl)cccc1OCCOCC(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c12-9-2-1-3-10(8(9)6-16)18-5-4-17-7-11(13,14)15/h1-3H,4-5,7H2
InChIKeyBSMMYVCOWXHQPF-UHFFFAOYSA-N
XLogP3.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.64
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-chloro-6-hexoxybenzonitrile
CID 63513082
2-chloro-6-(2-cyclobutylethoxy)benzonitrile
CID 106201553
2-chloro-6-(2-cyclohexylethoxy)benzonitrile
CID 114191198
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263
2-(2-amino-2-methylbutoxy)-6-chlorobenzonitrile
CID 64573225
2-chloro-6-(2-pyridin-4-ylethoxy)benzonitrile
CID 114322554
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
1,3-dichloro-2-[5-(2,2,2-trifluoroethoxy)pentoxy]benzene
CID 140992298
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile (CID 79035063) is 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile is N#Cc1c(Cl)cccc1OCCOCC(F)(F)F.
What is the InChIKey of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile?
The InChIKey is BSMMYVCOWXHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c12-9-2-1-3-10(8(9)6-16)18-5-4-17-7-11(13,14)15/h1-3H,4-5,7H2.
What are the key properties of 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile?
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile has a molecular weight of 279.64 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile is sourced from PubChem (CID 79035063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).