1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene

C17H16Cl3F — CID 114862213

IUPAC1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
SMILESFc1cc(Cl)ccc1CC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C17H16Cl3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2
InChIKeyZNVOEIUNVVRFHL-UHFFFAOYSA-N
MW345.67 g/mol
LogP5.73
Rot. Bonds6

About 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene

1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene (PubChem CID 114862213) has the molecular formula C17H16Cl3F and a molecular weight of 345.67 g/mol. Its IUPAC name is 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
PubChem CID114862213
Molecular FormulaC17H16Cl3F
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
SMILESFc1cc(Cl)ccc1CC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C17H16Cl3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2
InChIKeyZNVOEIUNVVRFHL-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.67
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene (CID 114862213) is 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene is Fc1cc(Cl)ccc1CC(CCl)(CCl)Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene?
The InChIKey is ZNVOEIUNVVRFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3F/c18-11-17(12-19,9-13-4-2-1-3-5-13)10-14-6-7-15(20)8-16(14)21/h1-8H,9-12H2.
What are the key properties of 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene?
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene has a molecular weight of 345.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).