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

C14H7Cl4F3O — CID 13366053

IUPAC2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)c(Cl)c1
InChIInChI=1S/C14H7Cl4F3O/c15-11-7-9(14(19,20)21)4-5-12(11)22-10-3-1-2-8(6-10)13(16,17)18/h1-7H
InChIKeyAXEOJWHMFKVVFR-UHFFFAOYSA-N
MW390.02 g/mol
LogP6.98
Rot. Bonds2

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

2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 13366053) has the molecular formula C14H7Cl4F3O and a molecular weight of 390.02 g/mol. Its IUPAC name is 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID13366053
Molecular FormulaC14H7Cl4F3O
Molecular Weight390.02 g/mol
Exact Mass387.92
IUPAC Name2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)c(Cl)c1
InChIInChI=1S/C14H7Cl4F3O/c15-11-7-9(14(19,20)21)4-5-12(11)22-10-3-1-2-8(6-10)13(16,17)18/h1-7H
InChIKeyAXEOJWHMFKVVFR-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.02
LogP ≤ 56.98
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-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene (CID 13366053) is 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is AXEOJWHMFKVVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4F3O/c15-11-7-9(14(19,20)21)4-5-12(11)22-10-3-1-2-8(6-10)13(16,17)18/h1-7H.
What are the key properties of 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 390.02 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(trichloromethyl)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 13366053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).