4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran

C15H13BrClFO — CID 156856237

IUPAC4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran
SMILESCC1(C2=CCCC=C2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H13BrClFO/c1-15(9-5-3-2-4-6-9)8-10-12(19-15)7-11(18)14(17)13(10)16/h3,5-7H,2,4,8H2,1H3
InChIKeyMFLMBWUXDVVCLA-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.21
Rot. Bonds1

About 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran

4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran (PubChem CID 156856237) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran.

Molecular Properties

Compound Name4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran
PubChem CID156856237
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran
SMILESCC1(C2=CCCC=C2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H13BrClFO/c1-15(9-5-3-2-4-6-9)8-10-12(19-15)7-11(18)14(17)13(10)16/h3,5-7H,2,4,8H2,1H3
InChIKeyMFLMBWUXDVVCLA-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran?
The IUPAC name of 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran (CID 156856237) is 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran.
What is the SMILES notation for 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran?
The canonical SMILES for 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran is CC1(C2=CCCC=C2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran?
The InChIKey is MFLMBWUXDVVCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-15(9-5-3-2-4-6-9)8-10-12(19-15)7-11(18)14(17)13(10)16/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran?
4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran has a molecular weight of 343.62 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-cyclohexa-1,5-dien-1-yl-6-fluoro-2-methyl-3H-1-benzofuran is sourced from PubChem (CID 156856237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).