1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene

C14H10Br2F2O — CID 114276748

IUPAC1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
SMILESCc1cc(F)c(F)cc1Oc1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H10Br2F2O/c1-8-4-12(17)13(18)6-14(8)19-10-3-2-9(7-15)11(16)5-10/h2-6H,7H2,1H3
InChIKeyCWUIKWUDNTZDED-UHFFFAOYSA-N
MW392.04 g/mol
LogP5.72
Rot. Bonds3

About 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene

1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene (PubChem CID 114276748) has the molecular formula C14H10Br2F2O and a molecular weight of 392.04 g/mol. Its IUPAC name is 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
PubChem CID114276748
Molecular FormulaC14H10Br2F2O
Molecular Weight392.04 g/mol
Exact Mass389.91
IUPAC Name1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
SMILESCc1cc(F)c(F)cc1Oc1ccc(CBr)c(Br)c1
InChIInChI=1S/C14H10Br2F2O/c1-8-4-12(17)13(18)6-14(8)19-10-3-2-9(7-15)11(16)5-10/h2-6H,7H2,1H3
InChIKeyCWUIKWUDNTZDED-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'}

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Related Compounds

2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene
CID 114060640
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-(bromomethyl)-4-(2-ethylphenoxy)benzene
CID 114060623
2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
CID 107089149
[2-bromo-4-(5-fluoro-2-methylphenoxy)phenyl]methanol
CID 114060424
5-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-2,3-difluorobenzene
CID 107100289
1,2-difluoro-4-methyl-5-(3-methyl-4-propan-2-ylphenoxy)benzene
CID 177076482
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
CID 107089078
4-[2-(bromomethyl)phenoxy]-1-fluoro-2-methylbenzene
CID 107088974
4-(4,5-difluoro-2-methylphenoxy)benzenesulfonamide
CID 114276763
1-bromo-4-[4-(bromomethyl)-2-fluorophenoxy]-2-methylbenzene
CID 107089080

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene?
The IUPAC name of 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene (CID 114276748) is 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene.
What is the SMILES notation for 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene?
The canonical SMILES for 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene is Cc1cc(F)c(F)cc1Oc1ccc(CBr)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene?
The InChIKey is CWUIKWUDNTZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2O/c1-8-4-12(17)13(18)6-14(8)19-10-3-2-9(7-15)11(16)5-10/h2-6H,7H2,1H3.
What are the key properties of 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene?
1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene 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 1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene is sourced from PubChem (CID 114276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).