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

C14H10BrClF2O — CID 113296141

IUPAC2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C14H10BrClF2O/c1-19-13-6-8(15)2-4-10(13)14(16)11-7-9(17)3-5-12(11)18/h2-7,14H,1H3
InChIKeyKNVZGQKSIDSBBR-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.06
Rot. Bonds3

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

2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene (PubChem CID 113296141) has the molecular formula C14H10BrClF2O and a molecular weight of 347.59 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
PubChem CID113296141
Molecular FormulaC14H10BrClF2O
Molecular Weight347.59 g/mol
Exact Mass345.96
IUPAC Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
SMILESCOc1cc(Br)ccc1C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C14H10BrClF2O/c1-19-13-6-8(15)2-4-10(13)14(16)11-7-9(17)3-5-12(11)18/h2-7,14H,1H3
InChIKeyKNVZGQKSIDSBBR-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
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

1-(4-bromo-2-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 115368888
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1-bromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 63433665
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63427282
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene
CID 115370122
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
1-[chloro-(2,4-difluorophenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62866237
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
1-(4-bromo-2-methoxyphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 115368891
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene?
The IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene (CID 113296141) is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene is COc1cc(Br)ccc1C(Cl)c1cc(F)ccc1F.
What is the InChIKey of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene?
The InChIKey is KNVZGQKSIDSBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2O/c1-19-13-6-8(15)2-4-10(13)14(16)11-7-9(17)3-5-12(11)18/h2-7,14H,1H3.
What are the key properties of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene?
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene has a molecular weight of 347.59 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene is sourced from PubChem (CID 113296141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).