1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene

C9H8ClF3O — CID 29277112

IUPAC1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccc(CCl)cc1
InChIInChI=1S/C9H8ClF3O/c10-5-7-1-3-8(4-2-7)14-6-9(11,12)13/h1-4H,5-6H2
InChIKeyMQBQVVMPYACAOW-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.37
Rot. Bonds3

About 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene

1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 29277112) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID29277112
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccc(CCl)cc1
InChIInChI=1S/C9H8ClF3O/c10-5-7-1-3-8(4-2-7)14-6-9(11,12)13/h1-4H,5-6H2
InChIKeyMQBQVVMPYACAOW-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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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene (CID 29277112) is 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene is FC(F)(F)COc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is MQBQVVMPYACAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c10-5-7-1-3-8(4-2-7)14-6-9(11,12)13/h1-4H,5-6H2.
What are the key properties of 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene?
1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)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-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 29277112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).