5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene

C14H10Br2F2O — CID 107100289

IUPAC5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
SMILESCc1cc(Oc2cc(Br)cc(F)c2F)ccc1CBr
InChIInChI=1S/C14H10Br2F2O/c1-8-4-11(3-2-9(8)7-15)19-13-6-10(16)5-12(17)14(13)18/h2-6H,7H2,1H3
InChIKeyICUFOBLXFJDPKH-UHFFFAOYSA-N
MW392.04 g/mol
LogP5.72
Rot. Bonds3

About 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene

5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene (PubChem CID 107100289) has the molecular formula C14H10Br2F2O and a molecular weight of 392.04 g/mol. Its IUPAC name is 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
PubChem CID107100289
Molecular FormulaC14H10Br2F2O
Molecular Weight392.04 g/mol
Exact Mass389.91
IUPAC Name5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
SMILESCc1cc(Oc2cc(Br)cc(F)c2F)ccc1CBr
InChIInChI=1S/C14H10Br2F2O/c1-8-4-11(3-2-9(8)7-15)19-13-6-10(16)5-12(17)14(13)18/h2-6H,7H2,1H3
InChIKeyICUFOBLXFJDPKH-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.04
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
CID 107087869
4-(5-bromo-2,3-difluorophenoxy)-2-methylpyridine
CID 107099516
1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
CID 114276748
1-[4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100098
2-[4-(5-bromo-2-fluorophenoxy)-2-methylphenyl]ethanamine
CID 114677126
4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
1-[4-(bromomethyl)-3-methylphenoxy]-2,3,5-trimethylbenzene
CID 107087431
5-bromo-1-[(2,5-dimethylphenyl)methoxy]-2,3-difluorobenzene
CID 107098576
4-[2-(bromomethyl)phenoxy]-1-fluoro-2-methylbenzene
CID 107088974

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene?
The IUPAC name of 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene (CID 107100289) is 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene.
What is the SMILES notation for 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene?
The canonical SMILES for 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene is Cc1cc(Oc2cc(Br)cc(F)c2F)ccc1CBr.
What is the InChIKey of 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene?
The InChIKey is ICUFOBLXFJDPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2O/c1-8-4-11(3-2-9(8)7-15)19-13-6-10(16)5-12(17)14(13)18/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene?
5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene has a molecular weight of 392.04 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene is sourced from PubChem (CID 107100289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).