1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene

C13H14F2 — CID 169282398

IUPAC1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene
SMILESC[C@]1(c2cc(F)cc(F)c2)C=CCCC1
InChIInChI=1S/C13H14F2/c1-13(5-3-2-4-6-13)10-7-11(14)9-12(15)8-10/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1
InChIKeyXJZVFHBPWMSMJJ-ZDUSSCGKSA-N
MW208.25 g/mol
LogP3.96
Rot. Bonds1

About 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene

1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene (PubChem CID 169282398) has the molecular formula C13H14F2 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene
PubChem CID169282398
Molecular FormulaC13H14F2
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Name1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene
SMILESC[C@]1(c2cc(F)cc(F)c2)C=CCCC1
InChIInChI=1S/C13H14F2/c1-13(5-3-2-4-6-13)10-7-11(14)9-12(15)8-10/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1
InChIKeyXJZVFHBPWMSMJJ-ZDUSSCGKSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene?
The IUPAC name of 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene (CID 169282398) is 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene?
The canonical SMILES for 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene is C[C@]1(c2cc(F)cc(F)c2)C=CCCC1.
What is the InChIKey of 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene?
The InChIKey is XJZVFHBPWMSMJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14F2/c1-13(5-3-2-4-6-13)10-7-11(14)9-12(15)8-10/h3,5,7-9H,2,4,6H2,1H3/t13-/m0/s1.
What are the key properties of 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene?
1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene has a molecular weight of 208.25 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[(1R)-1-methylcyclohex-2-en-1-yl]benzene is sourced from PubChem (CID 169282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).