2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene

C16H14BrClF2 — CID 66048611

IUPAC2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CCl)Cc2ccccc2Br)c1
InChIInChI=1S/C16H14BrClF2/c17-15-4-2-1-3-12(15)7-11(10-18)8-13-9-14(19)5-6-16(13)20/h1-6,9,11H,7-8,10H2
InChIKeyFFHIXJDWTIRMKQ-UHFFFAOYSA-N
MW359.64 g/mol
LogP5.37
Rot. Bonds5

About 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene

2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene (PubChem CID 66048611) has the molecular formula C16H14BrClF2 and a molecular weight of 359.64 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
PubChem CID66048611
Molecular FormulaC16H14BrClF2
Molecular Weight359.64 g/mol
Exact Mass357.99
IUPAC Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(CC(CCl)Cc2ccccc2Br)c1
InChIInChI=1S/C16H14BrClF2/c17-15-4-2-1-3-12(15)7-11(10-18)8-13-9-14(19)5-6-16(13)20/h1-6,9,11H,7-8,10H2
InChIKeyFFHIXJDWTIRMKQ-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 66048162
1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
CID 66041556
4-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-fluorobenzene
CID 66040750
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
2-[(5-bromo-2-fluorophenyl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037391
2-[(2-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049663
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351
1-(2-bromophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 62828462
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene?
The IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene (CID 66048611) is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene is Fc1ccc(F)c(CC(CCl)Cc2ccccc2Br)c1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene?
The InChIKey is FFHIXJDWTIRMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF2/c17-15-4-2-1-3-12(15)7-11(10-18)8-13-9-14(19)5-6-16(13)20/h1-6,9,11H,7-8,10H2.
What are the key properties of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene?
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene has a molecular weight of 359.64 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene is sourced from PubChem (CID 66048611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).