2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane

C15H17Cl2F — CID 103042013

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane
SMILESFc1ccc(CC2(CCl)CC3CCC2C3)cc1Cl
InChIInChI=1S/C15H17Cl2F/c16-9-15(7-10-1-3-12(15)5-10)8-11-2-4-14(18)13(17)6-11/h2,4,6,10,12H,1,3,5,7-9H2
InChIKeyPAKFDBQXHMIBAP-UHFFFAOYSA-N
MW287.20 g/mol
LogP5.07
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane

2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane (PubChem CID 103042013) has the molecular formula C15H17Cl2F and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane
PubChem CID103042013
Molecular FormulaC15H17Cl2F
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane
SMILESFc1ccc(CC2(CCl)CC3CCC2C3)cc1Cl
InChIInChI=1S/C15H17Cl2F/c16-9-15(7-10-1-3-12(15)5-10)8-11-2-4-14(18)13(17)6-11/h2,4,6,10,12H,1,3,5,7-9H2
InChIKeyPAKFDBQXHMIBAP-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.20
LogP ≤ 55.07
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-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane (CID 103042013) is 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane is Fc1ccc(CC2(CCl)CC3CCC2C3)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane?
The InChIKey is PAKFDBQXHMIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2F/c16-9-15(7-10-1-3-12(15)5-10)8-11-2-4-14(18)13(17)6-11/h2,4,6,10,12H,1,3,5,7-9H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane?
2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane has a molecular weight of 287.20 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 103042013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).