2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane

C16H19Cl2F — CID 81051294

IUPAC2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1cc(C(Cl)CC2CC3CCC2C3)c(Cl)cc1F
InChIInChI=1S/C16H19Cl2F/c1-9-4-13(15(18)8-16(9)19)14(17)7-12-6-10-2-3-11(12)5-10/h4,8,10-12,14H,2-3,5-7H2,1H3
InChIKeyPWAICRIOQPTXTK-UHFFFAOYSA-N
MW301.23 g/mol
LogP5.89
Rot. Bonds3

About 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 81051294) has the molecular formula C16H19Cl2F and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID81051294
Molecular FormulaC16H19Cl2F
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1cc(C(Cl)CC2CC3CCC2C3)c(Cl)cc1F
InChIInChI=1S/C16H19Cl2F/c1-9-4-13(15(18)8-16(9)19)14(17)7-12-6-10-2-3-11(12)5-10/h4,8,10-12,14H,2-3,5-7H2,1H3
InChIKeyPWAICRIOQPTXTK-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 55.89
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-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane (CID 81051294) is 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane is Cc1cc(C(Cl)CC2CC3CCC2C3)c(Cl)cc1F.
What is the InChIKey of 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is PWAICRIOQPTXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2F/c1-9-4-13(15(18)8-16(9)19)14(17)7-12-6-10-2-3-11(12)5-10/h4,8,10-12,14H,2-3,5-7H2,1H3.
What are the key properties of 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 301.23 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2-chloro-4-fluoro-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 81051294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).