2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene

C13H8Br2ClFO — CID 114060640

IUPAC2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene
SMILESFc1ccc(Oc2ccc(CBr)c(Br)c2)cc1Cl
InChIInChI=1S/C13H8Br2ClFO/c14-7-8-1-2-9(5-11(8)15)18-10-3-4-13(17)12(16)6-10/h1-6H,7H2
InChIKeyDQNJXGXHVLGDPU-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.93
Rot. Bonds3

About 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene

2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene (PubChem CID 114060640) has the molecular formula C13H8Br2ClFO and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene
PubChem CID114060640
Molecular FormulaC13H8Br2ClFO
Molecular Weight394.47 g/mol
Exact Mass391.86
IUPAC Name2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene
SMILESFc1ccc(Oc2ccc(CBr)c(Br)c2)cc1Cl
InChIInChI=1S/C13H8Br2ClFO/c14-7-8-1-2-9(5-11(8)15)18-10-3-4-13(17)12(16)6-10/h1-6H,7H2
InChIKeyDQNJXGXHVLGDPU-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.93
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-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329
1-[3-bromo-4-(bromomethyl)phenoxy]-4,5-difluoro-2-methylbenzene
CID 114276748
[2-bromo-4-(4-chlorophenoxy)phenyl]methanol
CID 66738685
1-bromo-2-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methoxy]benzene
CID 103038485
2-[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]ethanamine
CID 63880236
2-bromo-4-(3-chloro-4-fluorophenoxy)benzenecarboximidamide
CID 107279626
1-[4-(3-chloro-4-fluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63879873
1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126807634
2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 71236598
2-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
1-bromo-4-[2-(bromomethyl)-5-chlorophenoxy]-2-methylbenzene
CID 107089078
1-[4-chloro-2-(3-chloro-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 44562614

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene (CID 114060640) is 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene is Fc1ccc(Oc2ccc(CBr)c(Br)c2)cc1Cl.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene?
The InChIKey is DQNJXGXHVLGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClFO/c14-7-8-1-2-9(5-11(8)15)18-10-3-4-13(17)12(16)6-10/h1-6H,7H2.
What are the key properties of 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene?
2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene has a molecular weight of 394.47 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-(3-chloro-4-fluorophenoxy)benzene is sourced from PubChem (CID 114060640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).