1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene

C15H12BrClF2O — CID 86685118

IUPAC1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)c(F)c1F
InChIInChI=1S/C15H12BrClF2O/c1-2-20-13-6-3-9(14(18)15(13)19)7-10-8-11(16)4-5-12(10)17/h3-6,8H,2,7H2,1H3
InChIKeyGMMNZXZMQUIXDM-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.37
Rot. Bonds4

About 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene

1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 86685118) 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-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID86685118
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(Cc2cc(Br)ccc2Cl)c(F)c1F
InChIInChI=1S/C15H12BrClF2O/c1-2-20-13-6-3-9(14(18)15(13)19)7-10-8-11(16)4-5-12(10)17/h3-6,8H,2,7H2,1H3
InChIKeyGMMNZXZMQUIXDM-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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Related Compounds

4-Bromo-1-chloro-2-(4-ethoxy-benzyl)-benzene
CID 9996449
2-((Benzyloxy)(4-ethoxyphenyl)methyl)-4-bromo-1-chlorobenzene
CID 67153917
(S)-3-(4-(5-Bromo-2-chlorobenzyl)phenoxy)tetrahydrofuran
CID 15941217
2-Bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethyl)benzene
CID 117942846
3-Bromo-2-(2'-chlorobenzyloxy)-5-methylphenylboronic acid
CID 16217697
(5-Bromo-2-chlorophenyl)(4-ethyloxyphenyl)methanol
CID 61100046
1-Chloro-3-fluoro-2-(4-methylphenoxymethyl)benzene
CID 20754499
1-(2-Bromo-4-methoxyphenyl)-4-chloro-2-fluorobenzene
CID 164598576
1-Bromo-3-chloro-5-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 138978453
4-Bromo-1-chloro-2-(4-(2-cyclopropoxyethoxy)benzyl)benzene
CID 59557755
1-(5-Bromo-2-chlorophenyl)-1-(4-ethoxyphenyl)ethane
CID 129823775
4-Bromo-1-chloro-2-((4-ethoxyphenyl)dimethoxymethyl)benzene
CID 141532806

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene (CID 86685118) is 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(Cc2cc(Br)ccc2Cl)c(F)c1F.
What is the InChIKey of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is GMMNZXZMQUIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c1-2-20-13-6-3-9(14(18)15(13)19)7-10-8-11(16)4-5-12(10)17/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-difluorobenzene?
1-[(5-bromo-2-chlorophenyl)methyl]-4-ethoxy-2,3-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-2,3-difluorobenzene is sourced from PubChem (CID 86685118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).