5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene

C14H9BrF4O — CID 63186895

IUPAC5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(F)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H9BrF4O/c1-20-12-3-2-8(16)6-9(12)13(15)7-4-10(17)14(19)11(18)5-7/h2-6,13H,1H3
InChIKeyUQAFCHQIVHEDEW-UHFFFAOYSA-N
MW349.12 g/mol
LogP4.74
Rot. Bonds3

About 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene

5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 63186895) has the molecular formula C14H9BrF4O and a molecular weight of 349.12 g/mol. Its IUPAC name is 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID63186895
Molecular FormulaC14H9BrF4O
Molecular Weight349.12 g/mol
Exact Mass347.98
IUPAC Name5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(F)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H9BrF4O/c1-20-12-3-2-8(16)6-9(12)13(15)7-4-10(17)14(19)11(18)5-7/h2-6,13H,1H3
InChIKeyUQAFCHQIVHEDEW-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
2-[bromo-(3-fluoro-4-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 55199736
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261
2-[bromo-(3,4-dichlorophenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441083
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875
2-[bromo-(4-methylsulfonylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 61098756
5-[bromo-(2,5-dimethoxyphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296664
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63441578
2-[bromo-(2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 61096891
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (CID 63186895) is 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is COc1ccc(F)cc1C(Br)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is UQAFCHQIVHEDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF4O/c1-20-12-3-2-8(16)6-9(12)13(15)7-4-10(17)14(19)11(18)5-7/h2-6,13H,1H3.
What are the key properties of 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene 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 5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 63186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).