2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene

C16H14Br2F2O — CID 67404843

IUPAC2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(F)cc2CCBr)c(CCBr)c1
InChIInChI=1S/C16H14Br2F2O/c17-7-5-11-9-13(19)1-3-15(11)21-16-4-2-14(20)10-12(16)6-8-18/h1-4,9-10H,5-8H2
InChIKeyNMBDNEOZPOIBNP-UHFFFAOYSA-N
MW420.09 g/mol
LogP5.63
Rot. Bonds6

About 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene

2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene (PubChem CID 67404843) has the molecular formula C16H14Br2F2O and a molecular weight of 420.09 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene
PubChem CID67404843
Molecular FormulaC16H14Br2F2O
Molecular Weight420.09 g/mol
Exact Mass417.94
IUPAC Name2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(F)cc2CCBr)c(CCBr)c1
InChIInChI=1S/C16H14Br2F2O/c17-7-5-11-9-13(19)1-3-15(11)21-16-4-2-14(20)10-12(16)6-8-18/h1-4,9-10H,5-8H2
InChIKeyNMBDNEOZPOIBNP-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.09
LogP ≤ 55.63
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-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene
CID 141129739
2-[2-(2-bromophenoxy)-5-fluorophenyl]ethanamine
CID 63815572
1-[2-(bromomethyl)-4-fluorophenoxy]-4-chloro-2-fluorobenzene
CID 114267907
2-[5-fluoro-2-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102990405
[2-(2-bromo-4-fluorophenoxy)-5-fluorophenyl]methanol
CID 43313412
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439
1-[2-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087875
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
1-[2-(bromomethyl)-4-fluorophenoxy]-3,5-dichlorobenzene
CID 107087809
[2-(2-bromoethyl)-5-fluorophenyl] carbamate
CID 174456451
2,4-dibromo-1-[2-(chloromethyl)-4-fluorophenoxy]benzene
CID 64720458
2-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81326172

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene?
The IUPAC name of 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene (CID 67404843) is 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene.
What is the SMILES notation for 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene?
The canonical SMILES for 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene is Fc1ccc(Oc2ccc(F)cc2CCBr)c(CCBr)c1.
What is the InChIKey of 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene?
The InChIKey is NMBDNEOZPOIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2O/c17-7-5-11-9-13(19)1-3-15(11)21-16-4-2-14(20)10-12(16)6-8-18/h1-4,9-10H,5-8H2.
What are the key properties of 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene?
2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene has a molecular weight of 420.09 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene is sourced from PubChem (CID 67404843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).