1-chloro-3-(2,6-difluorophenyl)cycloheptane

C13H15ClF2 — CID 64508867

IUPAC1-chloro-3-(2,6-difluorophenyl)cycloheptane
SMILESFc1cccc(F)c1C1CCCCC(Cl)C1
InChIInChI=1S/C13H15ClF2/c14-10-5-2-1-4-9(8-10)13-11(15)6-3-7-12(13)16/h3,6-7,9-10H,1-2,4-5,8H2
InChIKeyJPBPMBSIYABMJW-UHFFFAOYSA-N
MW244.71 g/mol
LogP4.62
Rot. Bonds1

About 1-chloro-3-(2,6-difluorophenyl)cycloheptane

1-chloro-3-(2,6-difluorophenyl)cycloheptane (PubChem CID 64508867) has the molecular formula C13H15ClF2 and a molecular weight of 244.71 g/mol. Its IUPAC name is 1-chloro-3-(2,6-difluorophenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(2,6-difluorophenyl)cycloheptane
PubChem CID64508867
Molecular FormulaC13H15ClF2
Molecular Weight244.71 g/mol
Exact Mass244.08
IUPAC Name1-chloro-3-(2,6-difluorophenyl)cycloheptane
SMILESFc1cccc(F)c1C1CCCCC(Cl)C1
InChIInChI=1S/C13H15ClF2/c14-10-5-2-1-4-9(8-10)13-11(15)6-3-7-12(13)16/h3,6-7,9-10H,1-2,4-5,8H2
InChIKeyJPBPMBSIYABMJW-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 54.62
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 1-chloro-3-(2,6-difluorophenyl)cycloheptane?
The IUPAC name of 1-chloro-3-(2,6-difluorophenyl)cycloheptane (CID 64508867) is 1-chloro-3-(2,6-difluorophenyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(2,6-difluorophenyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(2,6-difluorophenyl)cycloheptane is Fc1cccc(F)c1C1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-(2,6-difluorophenyl)cycloheptane?
The InChIKey is JPBPMBSIYABMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2/c14-10-5-2-1-4-9(8-10)13-11(15)6-3-7-12(13)16/h3,6-7,9-10H,1-2,4-5,8H2.
What are the key properties of 1-chloro-3-(2,6-difluorophenyl)cycloheptane?
1-chloro-3-(2,6-difluorophenyl)cycloheptane has a molecular weight of 244.71 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,6-difluorophenyl)cycloheptane is sourced from PubChem (CID 64508867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).