1-(2-chloroethyl)-2-(trifluoromethoxy)benzene

C9H8ClF3O — CID 53433961

IUPAC1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccccc1CCCl
InChIInChI=1S/C9H8ClF3O/c10-6-5-7-3-1-2-4-8(7)14-9(11,12)13/h1-4H,5-6H2
InChIKeyBLSWPHUXHVMSBT-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.37
Rot. Bonds3

About 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene

1-(2-chloroethyl)-2-(trifluoromethoxy)benzene (PubChem CID 53433961) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
PubChem CID53433961
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1ccccc1CCCl
InChIInChI=1S/C9H8ClF3O/c10-6-5-7-3-1-2-4-8(7)14-9(11,12)13/h1-4H,5-6H2
InChIKeyBLSWPHUXHVMSBT-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
CID 142546618
CID 142546618
dichloro-[[2-(trifluoromethoxy)phenyl]methyl]silane
CID 149252031
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene
CID 64664413
2-methyl-N-[3-[2-(trifluoromethoxy)phenyl]propyl]propan-1-amine
CID 64504928
methanidyl-[[2-(trifluoromethoxy)phenyl]methyl]azanium
CID 20723500
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene (CID 53433961) is 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene is FC(F)(F)Oc1ccccc1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene?
The InChIKey is BLSWPHUXHVMSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c10-6-5-7-3-1-2-4-8(7)14-9(11,12)13/h1-4H,5-6H2.
What are the key properties of 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene?
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene has a molecular weight of 224.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 53433961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).