1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

C14H10BrClF2O — CID 107477582

IUPAC1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C14H10BrClF2O/c1-19-9-4-2-8(3-5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3
InChIKeyIDYPPTRXKVZARZ-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.11
Rot. Bonds3

About 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477582) has the molecular formula C14H10BrClF2O and a molecular weight of 347.59 g/mol. Its IUPAC name is 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477582
Molecular FormulaC14H10BrClF2O
Molecular Weight347.59 g/mol
Exact Mass345.96
IUPAC Name1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C14H10BrClF2O/c1-19-9-4-2-8(3-5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3
InChIKeyIDYPPTRXKVZARZ-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(3,5-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477661
2-[bromo-(4-methoxyphenyl)methyl]-1,4-dichlorobenzene
CID 63436956
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
4-bromo-2-[bromo-(4-methoxyphenyl)methyl]-1-chlorobenzene
CID 63437208
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
1-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443237
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477523
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477582) is 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is COc1ccc(C(Br)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is IDYPPTRXKVZARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2O/c1-19-9-4-2-8(3-5-9)14(15)10-6-12(17)13(18)7-11(10)16/h2-7,14H,1H3.
What are the key properties of 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 347.59 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).