2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene

C16H14ClF3O3 — CID 13056975

IUPAC2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H14ClF3O3/c1-21-15(22-2)10-4-3-5-12(8-10)23-14-7-6-11(9-13(14)17)16(18,19)20/h3-9,15H,1-2H3
InChIKeyCDOFCPKIQKTBCO-UHFFFAOYSA-N
MW346.73 g/mol
LogP5.44
Rot. Bonds5

About 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene

2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 13056975) has the molecular formula C16H14ClF3O3 and a molecular weight of 346.73 g/mol. Its IUPAC name is 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID13056975
Molecular FormulaC16H14ClF3O3
Molecular Weight346.73 g/mol
Exact Mass346.06
IUPAC Name2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H14ClF3O3/c1-21-15(22-2)10-4-3-5-12(8-10)23-14-7-6-11(9-13(14)17)16(18,19)20/h3-9,15H,1-2H3
InChIKeyCDOFCPKIQKTBCO-UHFFFAOYSA-N
XLogP5.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene (CID 13056975) is 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene is COC(OC)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is CDOFCPKIQKTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O3/c1-21-15(22-2)10-4-3-5-12(8-10)23-14-7-6-11(9-13(14)17)16(18,19)20/h3-9,15H,1-2H3.
What are the key properties of 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene?
2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 346.73 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(dimethoxymethyl)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 13056975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).