2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene

C18H18Br2F2O — CID 141129739

IUPAC2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(F)cc2CCCBr)c(CCCBr)c1
InChIInChI=1S/C18H18Br2F2O/c19-9-1-3-13-11-15(21)5-7-17(13)23-18-8-6-16(22)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2
InChIKeyQYTMMBNHULQCJD-UHFFFAOYSA-N
MW448.15 g/mol
LogP6.41
Rot. Bonds8

About 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene

2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene (PubChem CID 141129739) has the molecular formula C18H18Br2F2O and a molecular weight of 448.15 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene
PubChem CID141129739
Molecular FormulaC18H18Br2F2O
Molecular Weight448.15 g/mol
Exact Mass445.97
IUPAC Name2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(F)cc2CCCBr)c(CCCBr)c1
InChIInChI=1S/C18H18Br2F2O/c19-9-1-3-13-11-15(21)5-7-17(13)23-18-8-6-16(22)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2
InChIKeyQYTMMBNHULQCJD-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.15
LogP ≤ 56.41
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-(2-bromoethyl)-1-[2-(2-bromoethyl)-4-fluorophenoxy]-4-fluorobenzene
CID 67404843
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
2-[2-(2-bromophenoxy)-5-fluorophenyl]ethanamine
CID 63815572
1-[2-(bromomethyl)-4-fluorophenoxy]-4-chloro-2-fluorobenzene
CID 114267907
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
2-[5-fluoro-2-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102990405
[2-(2-bromo-4-fluorophenoxy)-5-fluorophenyl]methanol
CID 43313412
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
2-bromo-1-[4-bromo-2-(bromomethyl)phenoxy]-4-fluorobenzene
CID 114061645
1-[2-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087875
1-[2-(bromomethyl)-4-fluorophenoxy]-3,5-dichlorobenzene
CID 107087809

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene?
The IUPAC name of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene (CID 141129739) is 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene?
The canonical SMILES for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene is Fc1ccc(Oc2ccc(F)cc2CCCBr)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene?
The InChIKey is QYTMMBNHULQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2F2O/c19-9-1-3-13-11-15(21)5-7-17(13)23-18-8-6-16(22)12-14(18)4-2-10-20/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene?
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene has a molecular weight of 448.15 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-fluorophenoxy]-4-fluorobenzene is sourced from PubChem (CID 141129739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).