1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene

C14H10Br2F2O — CID 114560660

IUPAC1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
SMILESCOc1ccc(C(Br)c2c(F)cccc2Br)cc1F
InChIInChI=1S/C14H10Br2F2O/c1-19-12-6-5-8(7-11(12)18)14(16)13-9(15)3-2-4-10(13)17/h2-7,14H,1H3
InChIKeyFSNBLSQJXHGMFJ-UHFFFAOYSA-N
MW392.04 g/mol
LogP5.22
Rot. Bonds3

About 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene

1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene (PubChem CID 114560660) has the molecular formula C14H10Br2F2O and a molecular weight of 392.04 g/mol. Its IUPAC name is 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
PubChem CID114560660
Molecular FormulaC14H10Br2F2O
Molecular Weight392.04 g/mol
Exact Mass389.91
IUPAC Name1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene
SMILESCOc1ccc(C(Br)c2c(F)cccc2Br)cc1F
InChIInChI=1S/C14H10Br2F2O/c1-19-12-6-5-8(7-11(12)18)14(16)13-9(15)3-2-4-10(13)17/h2-7,14H,1H3
InChIKeyFSNBLSQJXHGMFJ-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.04
LogP ≤ 55.22
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

4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
CID 63442755
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 43474225
4-[1-bromo-2-(3-bromophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63442669
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-3-fluorobenzene
CID 114560623
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methanol
CID 114560429
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene?
The IUPAC name of 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene (CID 114560660) is 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene?
The canonical SMILES for 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene is COc1ccc(C(Br)c2c(F)cccc2Br)cc1F.
What is the InChIKey of 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene?
The InChIKey is FSNBLSQJXHGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F2O/c1-19-12-6-5-8(7-11(12)18)14(16)13-9(15)3-2-4-10(13)17/h2-7,14H,1H3.
What are the key properties of 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene?
1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene has a molecular weight of 392.04 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3-fluorobenzene is sourced from PubChem (CID 114560660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).