4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene

C9H12F2 — CID 166850843

IUPAC4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(F)C(F)C1
InChIInChI=1S/C9H12F2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-4,6,9H,5H2,1-2H3
InChIKeyOGCZBTMAARFHCA-UHFFFAOYSA-N
MW158.19 g/mol
LogP3.16
Rot. Bonds1

About 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene

4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 166850843) has the molecular formula C9H12F2 and a molecular weight of 158.19 g/mol. Its IUPAC name is 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID166850843
Molecular FormulaC9H12F2
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(F)C(F)C1
InChIInChI=1S/C9H12F2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-4,6,9H,5H2,1-2H3
InChIKeyOGCZBTMAARFHCA-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene (CID 166850843) is 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC=C(F)C(F)C1.
What is the InChIKey of 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is OGCZBTMAARFHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene?
4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 158.19 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 166850843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).