5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene

C7H4ClF5 — CID 19800492

IUPAC5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC=C(C(F)(F)F)CC1(F)Cl
InChIInChI=1S/C7H4ClF5/c8-6(10)3-4(7(11,12)13)1-2-5(6)9/h1-2H,3H2
InChIKeyWPSDSBCPWJIOGA-UHFFFAOYSA-N
MW218.55 g/mol
LogP3.64
Rot. Bonds

About 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene

5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 19800492) has the molecular formula C7H4ClF5 and a molecular weight of 218.55 g/mol. Its IUPAC name is 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID19800492
Molecular FormulaC7H4ClF5
Molecular Weight218.55 g/mol
Exact Mass217.99
IUPAC Name5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC=C(C(F)(F)F)CC1(F)Cl
InChIInChI=1S/C7H4ClF5/c8-6(10)3-4(7(11,12)13)1-2-5(6)9/h1-2H,3H2
InChIKeyWPSDSBCPWJIOGA-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.55
LogP ≤ 53.64
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 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 19800492) is 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene is FC1=CC=C(C(F)(F)F)CC1(F)Cl.
What is the InChIKey of 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is WPSDSBCPWJIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF5/c8-6(10)3-4(7(11,12)13)1-2-5(6)9/h1-2H,3H2.
What are the key properties of 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 218.55 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,5-difluoro-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19800492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).