2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane

C14H15ClF2O — CID 114245614

IUPAC2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane
SMILESFc1cc(CCl)cc(F)c1OC1CC2CCC1C2
InChIInChI=1S/C14H15ClF2O/c15-7-9-4-11(16)14(12(17)5-9)18-13-6-8-1-2-10(13)3-8/h4-5,8,10,13H,1-3,6-7H2
InChIKeyVJXHJFJUWWRLMK-UHFFFAOYSA-N
MW272.72 g/mol
LogP4.27
Rot. Bonds3

About 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane

2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane (PubChem CID 114245614) has the molecular formula C14H15ClF2O and a molecular weight of 272.72 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane
PubChem CID114245614
Molecular FormulaC14H15ClF2O
Molecular Weight272.72 g/mol
Exact Mass272.08
IUPAC Name2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane
SMILESFc1cc(CCl)cc(F)c1OC1CC2CCC1C2
InChIInChI=1S/C14H15ClF2O/c15-7-9-4-11(16)14(12(17)5-9)18-13-6-8-1-2-10(13)3-8/h4-5,8,10,13H,1-3,6-7H2
InChIKeyVJXHJFJUWWRLMK-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane (CID 114245614) is 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane is Fc1cc(CCl)cc(F)c1OC1CC2CCC1C2.
What is the InChIKey of 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane?
The InChIKey is VJXHJFJUWWRLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O/c15-7-9-4-11(16)14(12(17)5-9)18-13-6-8-1-2-10(13)3-8/h4-5,8,10,13H,1-3,6-7H2.
What are the key properties of 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane?
2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane has a molecular weight of 272.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2,6-difluorophenoxy]bicyclo[2.2.1]heptane is sourced from PubChem (CID 114245614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).