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

C17H21Cl2F — CID 79549764

IUPAC2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane
SMILESFc1cccc(C(CCl)(CCl)CC2CC3CCC2C3)c1
InChIInChI=1S/C17H21Cl2F/c18-10-17(11-19,15-2-1-3-16(20)8-15)9-14-7-12-4-5-13(14)6-12/h1-3,8,12-14H,4-7,9-11H2
InChIKeyPNVZKRWHLUZOAF-UHFFFAOYSA-N
MW315.26 g/mol
LogP5.37
Rot. Bonds5

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

2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 79549764) has the molecular formula C17H21Cl2F and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane
PubChem CID79549764
Molecular FormulaC17H21Cl2F
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane
SMILESFc1cccc(C(CCl)(CCl)CC2CC3CCC2C3)c1
InChIInChI=1S/C17H21Cl2F/c18-10-17(11-19,15-2-1-3-16(20)8-15)9-14-7-12-4-5-13(14)6-12/h1-3,8,12-14H,4-7,9-11H2
InChIKeyPNVZKRWHLUZOAF-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 ≤ 500315.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane (CID 79549764) is 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane is Fc1cccc(C(CCl)(CCl)CC2CC3CCC2C3)c1.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is PNVZKRWHLUZOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2F/c18-10-17(11-19,15-2-1-3-16(20)8-15)9-14-7-12-4-5-13(14)6-12/h1-3,8,12-14H,4-7,9-11H2.
What are the key properties of 2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane?
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 315.26 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-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 79549764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).