3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C22H18BrFO — CID 134498468

IUPAC3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1cc(OCc2ccccc2)c(Br)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H18BrFO/c23-20-12-19(11-16-6-7-17-8-9-18(17)10-16)21(24)13-22(20)25-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2
InChIKeyJNOKUXJHFWSKCM-UHFFFAOYSA-N
MW397.29 g/mol
LogP5.86
Rot. Bonds5

About 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 134498468) has the molecular formula C22H18BrFO and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID134498468
Molecular FormulaC22H18BrFO
Molecular Weight397.29 g/mol
Exact Mass396.05
IUPAC Name3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESFc1cc(OCc2ccccc2)c(Br)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C22H18BrFO/c23-20-12-19(11-16-6-7-17-8-9-18(17)10-16)21(24)13-22(20)25-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2
InChIKeyJNOKUXJHFWSKCM-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.29
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

6-[(5-bromo-2-methoxy-4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 146246663
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol
CID 134498894
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
1-bromo-5-[(4-ethylphenyl)methyl]-4-methyl-2-phenylmethoxybenzene
CID 59243503
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
1-bromo-4-(chloromethyl)-2-fluoro-5-phenylmethoxybenzene
CID 155588527
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
4-bromo-3-(2,3-dihydro-1H-inden-5-ylmethoxy)aniline
CID 103008604
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
2-[2-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]acetic acid
CID 80722668
5-[(2-bromo-4-methoxyphenoxy)methyl]-2,3-dihydro-1H-indene
CID 104707269

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 134498468) is 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is Fc1cc(OCc2ccccc2)c(Br)cc1Cc1ccc2c(c1)CC2.
What is the InChIKey of 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is JNOKUXJHFWSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFO/c23-20-12-19(11-16-6-7-17-8-9-18(17)10-16)21(24)13-22(20)25-14-15-4-2-1-3-5-15/h1-7,10,12-13H,8-9,11,14H2.
What are the key properties of 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 397.29 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 134498468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).