2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane

C16H19Cl2F — CID 55225388

IUPAC2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane
SMILESFc1cccc(Cl)c1CC(Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H19Cl2F/c17-13(8-12-7-10-4-5-11(12)6-10)9-14-15(18)2-1-3-16(14)19/h1-3,10-13H,4-9H2
InChIKeyQUZSKLWJGBEGLX-UHFFFAOYSA-N
MW301.23 g/mol
LogP5.46
Rot. Bonds4

About 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane

2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 55225388) has the molecular formula C16H19Cl2F and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane
PubChem CID55225388
Molecular FormulaC16H19Cl2F
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane
SMILESFc1cccc(Cl)c1CC(Cl)CC1CC2CCC1C2
InChIInChI=1S/C16H19Cl2F/c17-13(8-12-7-10-4-5-11(12)6-10)9-14-15(18)2-1-3-16(14)19/h1-3,10-13H,4-9H2
InChIKeyQUZSKLWJGBEGLX-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 55.46
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 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane (CID 55225388) is 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane is Fc1cccc(Cl)c1CC(Cl)CC1CC2CCC1C2.
What is the InChIKey of 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is QUZSKLWJGBEGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2F/c17-13(8-12-7-10-4-5-11(12)6-10)9-14-15(18)2-1-3-16(14)19/h1-3,10-13H,4-9H2.
What are the key properties of 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 301.23 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(2-chloro-6-fluorophenyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 55225388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).