1-tert-butyl-2,4-difluorocyclohexa-1,3-diene

C10H14F2 — CID 89384868

IUPAC1-tert-butyl-2,4-difluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(F)C=C(F)CC1
InChIInChI=1S/C10H14F2/c1-10(2,3)8-5-4-7(11)6-9(8)12/h6H,4-5H2,1-3H3
InChIKeyUEXOJLJQRGNFLU-UHFFFAOYSA-N
MW172.22 g/mol
LogP3.90
Rot. Bonds

About 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene

1-tert-butyl-2,4-difluorocyclohexa-1,3-diene (PubChem CID 89384868) has the molecular formula C10H14F2 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-2,4-difluorocyclohexa-1,3-diene
PubChem CID89384868
Molecular FormulaC10H14F2
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-tert-butyl-2,4-difluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(F)C=C(F)CC1
InChIInChI=1S/C10H14F2/c1-10(2,3)8-5-4-7(11)6-9(8)12/h6H,4-5H2,1-3H3
InChIKeyUEXOJLJQRGNFLU-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene (CID 89384868) is 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene is CC(C)(C)C1=C(F)C=C(F)CC1.
What is the InChIKey of 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene?
The InChIKey is UEXOJLJQRGNFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2/c1-10(2,3)8-5-4-7(11)6-9(8)12/h6H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene?
1-tert-butyl-2,4-difluorocyclohexa-1,3-diene has a molecular weight of 172.22 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,4-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 89384868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).