2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene

C14H9BrF4O — CID 63435376

IUPAC2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H9BrF4O/c1-20-8-5-11(18)13(12(19)6-8)14(15)7-2-3-9(16)10(17)4-7/h2-6,14H,1H3
InChIKeyGXSIMTJQFYBHGU-UHFFFAOYSA-N
MW349.12 g/mol
LogP4.74
Rot. Bonds3

About 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene

2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63435376) has the molecular formula C14H9BrF4O and a molecular weight of 349.12 g/mol. Its IUPAC name is 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63435376
Molecular FormulaC14H9BrF4O
Molecular Weight349.12 g/mol
Exact Mass347.98
IUPAC Name2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H9BrF4O/c1-20-8-5-11(18)13(12(19)6-8)14(15)7-2-3-9(16)10(17)4-7/h2-6,14H,1H3
InChIKeyGXSIMTJQFYBHGU-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 54.74
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-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 107957789
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435031
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435329
(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
CID 135370756
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,2-difluorobenzene
CID 63441119
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (CID 63435376) is 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is GXSIMTJQFYBHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF4O/c1-20-8-5-11(18)13(12(19)6-8)14(15)7-2-3-9(16)10(17)4-7/h2-6,14H,1H3.
What are the key properties of 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 349.12 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).