1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene

C18H17BrClF3O2 — CID 59557719

IUPAC1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene
SMILESCCc1ccc(Cc2cc(Br)c(OCCOC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H17BrClF3O2/c1-2-12-3-5-13(6-4-12)9-14-10-15(19)17(11-16(14)20)24-7-8-25-18(21,22)23/h3-6,10-11H,2,7-9H2,1H3
InChIKeyHWINAPLOIHTSOR-UHFFFAOYSA-N
MW437.68 g/mol
LogP6.17
Rot. Bonds7

About 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene

1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene (PubChem CID 59557719) has the molecular formula C18H17BrClF3O2 and a molecular weight of 437.68 g/mol. Its IUPAC name is 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene
PubChem CID59557719
Molecular FormulaC18H17BrClF3O2
Molecular Weight437.68 g/mol
Exact Mass436.01
IUPAC Name1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene
SMILESCCc1ccc(Cc2cc(Br)c(OCCOC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H17BrClF3O2/c1-2-12-3-5-13(6-4-12)9-14-10-15(19)17(11-16(14)20)24-7-8-25-18(21,22)23/h3-6,10-11H,2,7-9H2,1H3
InChIKeyHWINAPLOIHTSOR-UHFFFAOYSA-N
XLogP6.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene?
The IUPAC name of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene (CID 59557719) is 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene.
What is the SMILES notation for 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene?
The canonical SMILES for 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene is CCc1ccc(Cc2cc(Br)c(OCCOC(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene?
The InChIKey is HWINAPLOIHTSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3O2/c1-2-12-3-5-13(6-4-12)9-14-10-15(19)17(11-16(14)20)24-7-8-25-18(21,22)23/h3-6,10-11H,2,7-9H2,1H3.
What are the key properties of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene?
1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene has a molecular weight of 437.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(trifluoromethoxy)ethoxy]benzene is sourced from PubChem (CID 59557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).