1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene

C11H14F2 — CID 134172117

IUPAC1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=C(F)C=C(F)C=CC1
InChIInChI=1S/C11H14F2/c1-11(2,3)9-6-4-5-8(12)7-10(9)13/h4-5,7H,6H2,1-3H3
InChIKeyPPRBPBYRLBMJTO-UHFFFAOYSA-N
MW184.23 g/mol
LogP4.07
Rot. Bonds

About 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene

1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene (PubChem CID 134172117) has the molecular formula C11H14F2 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene
PubChem CID134172117
Molecular FormulaC11H14F2
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene
SMILESCC(C)(C)C1=C(F)C=C(F)C=CC1
InChIInChI=1S/C11H14F2/c1-11(2,3)9-6-4-5-8(12)7-10(9)13/h4-5,7H,6H2,1-3H3
InChIKeyPPRBPBYRLBMJTO-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene?
The IUPAC name of 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene (CID 134172117) is 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene?
The canonical SMILES for 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene is CC(C)(C)C1=C(F)C=C(F)C=CC1.
What is the InChIKey of 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene?
The InChIKey is PPRBPBYRLBMJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2/c1-11(2,3)9-6-4-5-8(12)7-10(9)13/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene?
1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene has a molecular weight of 184.23 g/mol, XLogP of 4.07, 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-difluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 134172117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).