2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene

C16H14BrCl2F — CID 102621311

IUPAC2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CCl)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrCl2F/c17-14-3-1-11(2-4-14)7-12(10-18)8-13-9-15(20)5-6-16(13)19/h1-6,9,12H,7-8,10H2
InChIKeyCBMUJJQYBGTILG-UHFFFAOYSA-N
MW376.10 g/mol
LogP5.88
Rot. Bonds5

About 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene

2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene (PubChem CID 102621311) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
PubChem CID102621311
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
SMILESFc1ccc(Cl)c(CC(CCl)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrCl2F/c17-14-3-1-11(2-4-14)7-12(10-18)8-13-9-15(20)5-6-16(13)19/h1-6,9,12H,7-8,10H2
InChIKeyCBMUJJQYBGTILG-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.10
LogP ≤ 55.88
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-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
1,2-dichloro-3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]benzene
CID 107310776
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318
2-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,4-difluorobenzene
CID 66048162
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
CID 66047927
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
2-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 66059249
2-[(2-bromo-5-fluorophenyl)methyl]-3-(4-bromophenyl)-N-methylpropan-1-amine
CID 63521897
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene?
The IUPAC name of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene (CID 102621311) is 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene?
The canonical SMILES for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene is Fc1ccc(Cl)c(CC(CCl)Cc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene?
The InChIKey is CBMUJJQYBGTILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c17-14-3-1-11(2-4-14)7-12(10-18)8-13-9-15(20)5-6-16(13)19/h1-6,9,12H,7-8,10H2.
What are the key properties of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene?
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene has a molecular weight of 376.10 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene is sourced from PubChem (CID 102621311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).