4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene

C15H13BrClFO — CID 67069134

IUPAC4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C15H13BrClFO/c1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h3-6,8-9H,2,7H2,1H3
InChIKeyABWOXAUTADIJBN-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.23
Rot. Bonds4

About 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene

4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene (PubChem CID 67069134) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene
PubChem CID67069134
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F
InChIInChI=1S/C15H13BrClFO/c1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h3-6,8-9H,2,7H2,1H3
InChIKeyABWOXAUTADIJBN-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene (CID 67069134) is 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene is CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1F.
What is the InChIKey of 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene?
The InChIKey is ABWOXAUTADIJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-2-19-15-6-3-10(8-14(15)18)7-11-9-12(16)4-5-13(11)17/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene?
4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene has a molecular weight of 343.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]benzene is sourced from PubChem (CID 67069134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).