1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene

C15H12BrClF2O — CID 67069101

IUPAC1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene
SMILESCCOc1cc(F)c(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C15H12BrClF2O/c1-2-20-15-8-13(18)10(7-14(15)19)5-9-6-11(16)3-4-12(9)17/h3-4,6-8H,2,5H2,1H3
InChIKeyONIIXJRKKMPLAC-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.37
Rot. Bonds4

About 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene

1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene (PubChem CID 67069101) has the molecular formula C15H12BrClF2O and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene
PubChem CID67069101
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene
SMILESCCOc1cc(F)c(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C15H12BrClF2O/c1-2-20-15-8-13(18)10(7-14(15)19)5-9-6-11(16)3-4-12(9)17/h3-4,6-8H,2,5H2,1H3
InChIKeyONIIXJRKKMPLAC-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene?
The IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene (CID 67069101) is 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene?
The canonical SMILES for 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene is CCOc1cc(F)c(Cc2cc(Br)ccc2Cl)cc1F.
What is the InChIKey of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene?
The InChIKey is ONIIXJRKKMPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c1-2-20-15-8-13(18)10(7-14(15)19)5-9-6-11(16)3-4-12(9)17/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene?
1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene has a molecular weight of 361.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,5-difluorobenzene is sourced from PubChem (CID 67069101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).