2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene

C12H11ClF2 — CID 65177002

IUPAC2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1C1=CC(Cl)CCC1
InChIInChI=1S/C12H11ClF2/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h2,5-7,9H,1,3-4H2
InChIKeyBDEIHRHVKMFMBG-UHFFFAOYSA-N
MW228.67 g/mol
LogP4.14
Rot. Bonds1

About 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene

2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene (PubChem CID 65177002) has the molecular formula C12H11ClF2 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene
PubChem CID65177002
Molecular FormulaC12H11ClF2
Molecular Weight228.67 g/mol
Exact Mass228.05
IUPAC Name2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene
SMILESFc1cccc(F)c1C1=CC(Cl)CCC1
InChIInChI=1S/C12H11ClF2/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h2,5-7,9H,1,3-4H2
InChIKeyBDEIHRHVKMFMBG-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 54.14
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-chlorocyclohexen-1-yl)-1,3-difluorobenzene?
The IUPAC name of 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene (CID 65177002) is 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene.
What is the SMILES notation for 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene?
The canonical SMILES for 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene is Fc1cccc(F)c1C1=CC(Cl)CCC1.
What is the InChIKey of 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene?
The InChIKey is BDEIHRHVKMFMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h2,5-7,9H,1,3-4H2.
What are the key properties of 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene?
2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene has a molecular weight of 228.67 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene is sourced from PubChem (CID 65177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).