2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene

C14H11BrF2O — CID 61096891

IUPAC2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
SMILESCOc1ccccc1C(Br)c1cc(F)ccc1F
InChIInChI=1S/C14H11BrF2O/c1-18-13-5-3-2-4-10(13)14(15)11-8-9(16)6-7-12(11)17/h2-8,14H,1H3
InChIKeyXGNYTPMSFNMRSR-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.46
Rot. Bonds3

About 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene

2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene (PubChem CID 61096891) has the molecular formula C14H11BrF2O and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
PubChem CID61096891
Molecular FormulaC14H11BrF2O
Molecular Weight313.14 g/mol
Exact Mass312.00
IUPAC Name2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
SMILESCOc1ccccc1C(Br)c1cc(F)ccc1F
InChIInChI=1S/C14H11BrF2O/c1-18-13-5-3-2-4-10(13)14(15)11-8-9(16)6-7-12(11)17/h2-8,14H,1H3
InChIKeyXGNYTPMSFNMRSR-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.46
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-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875
(2,5-difluorophenyl)-(2-methoxyphenyl)methanol
CID 61100106
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
1-bromo-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401
1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 104546466
1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,4-difluorobenzene
CID 65434254
2,5-dibromo-3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]thiophene
CID 107964679

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene?
The IUPAC name of 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene (CID 61096891) is 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene is COc1ccccc1C(Br)c1cc(F)ccc1F.
What is the InChIKey of 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene?
The InChIKey is XGNYTPMSFNMRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2O/c1-18-13-5-3-2-4-10(13)14(15)11-8-9(16)6-7-12(11)17/h2-8,14H,1H3.
What are the key properties of 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene?
2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene has a molecular weight of 313.14 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene is sourced from PubChem (CID 61096891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).