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

C19H19BrClF3O2 — CID 59557718

IUPAC1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCCc1ccc(Cc2cc(Br)c(OCCOCC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19BrClF3O2/c1-2-13-3-5-14(6-4-13)9-15-10-16(20)18(11-17(15)21)26-8-7-25-12-19(22,23)24/h3-6,10-11H,2,7-9,12H2,1H3
InChIKeyDXNBCJOHDQLXOR-UHFFFAOYSA-N
MW451.71 g/mol
LogP6.21
Rot. Bonds8

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

1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 59557718) has the molecular formula C19H19BrClF3O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID59557718
Molecular FormulaC19H19BrClF3O2
Molecular Weight451.71 g/mol
Exact Mass450.02
IUPAC Name1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCCc1ccc(Cc2cc(Br)c(OCCOCC(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19BrClF3O2/c1-2-13-3-5-14(6-4-13)9-15-10-16(20)18(11-17(15)21)26-8-7-25-12-19(22,23)24/h3-6,10-11H,2,7-9,12H2,1H3
InChIKeyDXNBCJOHDQLXOR-UHFFFAOYSA-N
XLogP6.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 56.21
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-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 59557718) is 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is CCc1ccc(Cc2cc(Br)c(OCCOCC(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is DXNBCJOHDQLXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClF3O2/c1-2-13-3-5-14(6-4-13)9-15-10-16(20)18(11-17(15)21)26-8-7-25-12-19(22,23)24/h3-6,10-11H,2,7-9,12H2,1H3.
What are the key properties of 1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-bromo-4-chloro-5-[(4-ethylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 451.71 g/mol, XLogP of 6.21, 8 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-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 59557718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).