1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene

C16H14BrCl2FO — CID 104662002

IUPAC1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C16H14BrCl2FO/c1-2-7-21-15-6-3-10(8-13(15)17)16(19)12-5-4-11(18)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyVEFKEQJOTXPMII-UHFFFAOYSA-N
MW392.10 g/mol
LogP6.36
Rot. Bonds5

About 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene

1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene (PubChem CID 104662002) has the molecular formula C16H14BrCl2FO and a molecular weight of 392.10 g/mol. Its IUPAC name is 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
PubChem CID104662002
Molecular FormulaC16H14BrCl2FO
Molecular Weight392.10 g/mol
Exact Mass389.96
IUPAC Name1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Cl)cc2F)cc1Br
InChIInChI=1S/C16H14BrCl2FO/c1-2-7-21-15-6-3-10(8-13(15)17)16(19)12-5-4-11(18)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3
InChIKeyVEFKEQJOTXPMII-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.10
LogP ≤ 56.36
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

1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
1-(3-bromo-4-ethoxyphenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 104657460
2-bromo-4-[chloro-(3-chlorophenyl)methyl]-1-ethoxybenzene
CID 104661483
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene (CID 104662002) is 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene is CCCOc1ccc(C(Cl)c2ccc(Cl)cc2F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene?
The InChIKey is VEFKEQJOTXPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2FO/c1-2-7-21-15-6-3-10(8-13(15)17)16(19)12-5-4-11(18)9-14(12)20/h3-6,8-9,16H,2,7H2,1H3.
What are the key properties of 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene?
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene has a molecular weight of 392.10 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 104662002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).