2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene

C16H14Br2ClFO — CID 104662049

IUPAC2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C16H14Br2ClFO/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-9-11(19)4-5-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyVASYLCXRYCWGDT-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.51
Rot. Bonds5

About 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene

2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene (PubChem CID 104662049) has the molecular formula C16H14Br2ClFO and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
PubChem CID104662049
Molecular FormulaC16H14Br2ClFO
Molecular Weight436.55 g/mol
Exact Mass433.91
IUPAC Name2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2cc(Cl)ccc2F)cc1Br
InChIInChI=1S/C16H14Br2ClFO/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-9-11(19)4-5-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyVASYLCXRYCWGDT-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.51
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-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
2-bromo-4-[bromo-(2-chloro-6-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661713
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene (CID 104662049) is 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene is CCCOc1ccc(C(Br)c2cc(Cl)ccc2F)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene?
The InChIKey is VASYLCXRYCWGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClFO/c1-2-7-21-15-6-3-10(8-13(15)17)16(18)12-9-11(19)4-5-14(12)20/h3-6,8-9,16H,2,7H2,1H3.
What are the key properties of 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene?
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene has a molecular weight of 436.55 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene is sourced from PubChem (CID 104662049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).