2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene

C9H8ClF3O — CID 91757585

IUPAC2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(CCl)c1
InChIInChI=1S/C9H8ClF3O/c1-14-7-2-3-8(9(11,12)13)6(4-7)5-10/h2-4H,5H2,1H3
InChIKeyKVWWCURTVKHMIJ-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.45
Rot. Bonds2

About 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene

2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene (PubChem CID 91757585) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene
PubChem CID91757585
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(CCl)c1
InChIInChI=1S/C9H8ClF3O/c1-14-7-2-3-8(9(11,12)13)6(4-7)5-10/h2-4H,5H2,1H3
InChIKeyKVWWCURTVKHMIJ-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.45
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 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene?
The IUPAC name of 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene (CID 91757585) is 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene is COc1ccc(C(F)(F)F)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene?
The InChIKey is KVWWCURTVKHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-14-7-2-3-8(9(11,12)13)6(4-7)5-10/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene?
2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene has a molecular weight of 224.61 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methoxy-1-(trifluoromethyl)benzene is sourced from PubChem (CID 91757585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).