1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene

C8H6ClF3O — CID 131010984

IUPAC1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene
SMILESCOc1c(CCl)cc(F)c(F)c1F
InChIInChI=1S/C8H6ClF3O/c1-13-8-4(3-9)2-5(10)6(11)7(8)12/h2H,3H2,1H3
InChIKeyHDYTURZGIHTEOR-UHFFFAOYSA-N
MW210.58 g/mol
LogP2.85
Rot. Bonds2

About 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene

1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene (PubChem CID 131010984) has the molecular formula C8H6ClF3O and a molecular weight of 210.58 g/mol. Its IUPAC name is 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene
PubChem CID131010984
Molecular FormulaC8H6ClF3O
Molecular Weight210.58 g/mol
Exact Mass210.01
IUPAC Name1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene
SMILESCOc1c(CCl)cc(F)c(F)c1F
InChIInChI=1S/C8H6ClF3O/c1-13-8-4(3-9)2-5(10)6(11)7(8)12/h2H,3H2,1H3
InChIKeyHDYTURZGIHTEOR-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene?
The IUPAC name of 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene (CID 131010984) is 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene?
The canonical SMILES for 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene is COc1c(CCl)cc(F)c(F)c1F.
What is the InChIKey of 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene?
The InChIKey is HDYTURZGIHTEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O/c1-13-8-4(3-9)2-5(10)6(11)7(8)12/h2H,3H2,1H3.
What are the key properties of 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene?
1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene has a molecular weight of 210.58 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene is sourced from PubChem (CID 131010984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).