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

C16H14BrCl2F — CID 103042042

IUPAC4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
SMILESFc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H14BrCl2F/c17-14-3-1-2-11(8-14)6-13(10-18)7-12-4-5-16(20)15(19)9-12/h1-5,8-9,13H,6-7,10H2
InChIKeyDJHQYNBFNBAAJU-UHFFFAOYSA-N
MW376.10 g/mol
LogP5.88
Rot. Bonds5

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

4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene (PubChem CID 103042042) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
PubChem CID103042042
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
SMILESFc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H14BrCl2F/c17-14-3-1-2-11(8-14)6-13(10-18)7-12-4-5-16(20)15(19)9-12/h1-5,8-9,13H,6-7,10H2
InChIKeyDJHQYNBFNBAAJU-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-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
CID 66047927
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
CID 106273782
1-(3-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103038952
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039318
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318
2-[(3-bromophenyl)methyl]-3-(3,4-dichlorophenyl)propan-1-ol
CID 66059500
2-[(3-bromophenyl)methyl]-3-(4-chloro-3-fluorophenyl)-N-methylpropan-1-amine
CID 107897206
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)propan-1-amine
CID 103049610
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene (CID 103042042) is 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene is Fc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Cl.
What is the InChIKey of 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene?
The InChIKey is DJHQYNBFNBAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c17-14-3-1-2-11(8-14)6-13(10-18)7-12-4-5-16(20)15(19)9-12/h1-5,8-9,13H,6-7,10H2.
What are the key properties of 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene?
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-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 4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 103042042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).