1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene

C15H12Br2F2O2 — CID 82916368

IUPAC1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12Br2F2O2/c1-20-14-6-10(7-16)4-11(17)15(14)21-8-9-2-3-12(18)13(19)5-9/h2-6H,7-8H2,1H3
InChIKeySYIDTCXYSLUCFM-UHFFFAOYSA-N
MW422.06 g/mol
LogP5.21
Rot. Bonds5

About 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene

1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene (PubChem CID 82916368) has the molecular formula C15H12Br2F2O2 and a molecular weight of 422.06 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
PubChem CID82916368
Molecular FormulaC15H12Br2F2O2
Molecular Weight422.06 g/mol
Exact Mass419.92
IUPAC Name1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C15H12Br2F2O2/c1-20-14-6-10(7-16)4-11(17)15(14)21-8-9-2-3-12(18)13(19)5-9/h2-6H,7-8H2,1H3
InChIKeySYIDTCXYSLUCFM-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.06
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-(bromomethyl)-2-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxybenzene
CID 103047056
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
[3-bromo-4-[(3-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 103038353
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741707
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 107738333
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene (CID 82916368) is 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene is COc1cc(CBr)cc(Br)c1OCc1ccc(F)c(F)c1.
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene?
The InChIKey is SYIDTCXYSLUCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F2O2/c1-20-14-6-10(7-16)4-11(17)15(14)21-8-9-2-3-12(18)13(19)5-9/h2-6H,7-8H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene?
1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene has a molecular weight of 422.06 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene is sourced from PubChem (CID 82916368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).