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

C15H17Cl2F — CID 81050664

IUPAC2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCc1cc(C(Cl)C2CC3CCC2C3)c(Cl)cc1F
InChIInChI=1S/C15H17Cl2F/c1-8-4-12(13(16)7-14(8)18)15(17)11-6-9-2-3-10(11)5-9/h4,7,9-11,15H,2-3,5-6H2,1H3
InChIKeyPXVLNDMGUYBXTE-UHFFFAOYSA-N
MW287.20 g/mol
LogP5.50
Rot. Bonds2

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

2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 81050664) has the molecular formula C15H17Cl2F and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID81050664
Molecular FormulaC15H17Cl2F
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCc1cc(C(Cl)C2CC3CCC2C3)c(Cl)cc1F
InChIInChI=1S/C15H17Cl2F/c1-8-4-12(13(16)7-14(8)18)15(17)11-6-9-2-3-10(11)5-9/h4,7,9-11,15H,2-3,5-6H2,1H3
InChIKeyPXVLNDMGUYBXTE-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.20
LogP ≤ 55.50
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-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane (CID 81050664) is 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane is Cc1cc(C(Cl)C2CC3CCC2C3)c(Cl)cc1F.
What is the InChIKey of 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is PXVLNDMGUYBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2F/c1-8-4-12(13(16)7-14(8)18)15(17)11-6-9-2-3-10(11)5-9/h4,7,9-11,15H,2-3,5-6H2,1H3.
What are the key properties of 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 287.20 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-4-fluoro-5-methylphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 81050664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).