1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene

C18H27F3 — CID 23233734

IUPAC1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene
SMILESCC(C)(C)C1=C(F)C2(F)C3(C(C)(C)C)C1(F)C23C(C)(C)C
InChIInChI=1S/C18H27F3/c1-12(2,3)10-11(19)16(21)17(13(4,5)6)15(10,20)18(16,17)14(7,8)9/h1-9H3
InChIKeyXPPCNPNZCWKGBI-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.78
Rot. Bonds

About 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene

1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene (PubChem CID 23233734) has the molecular formula C18H27F3 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene.

Molecular Properties

Compound Name1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene
PubChem CID23233734
Molecular FormulaC18H27F3
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene
SMILESCC(C)(C)C1=C(F)C2(F)C3(C(C)(C)C)C1(F)C23C(C)(C)C
InChIInChI=1S/C18H27F3/c1-12(2,3)10-11(19)16(21)17(13(4,5)6)15(10,20)18(16,17)14(7,8)9/h1-9H3
InChIKeyXPPCNPNZCWKGBI-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene with MolForge

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

Launch Full Analysis

Related Compounds

2'-(2,3-Dimethylpent-2-enyl)-4-propan-2-ylspiro[bicyclo[1.1.0]butane-2,1'-cyclopropane]
CID 91245081
2-(2,4-Dimethyl-3-propylhex-3-enyl)-1,2-dimethylbicyclo[1.1.0]butane
CID 123539463
1-Methyl-2-[1-[2-(2-methylcyclopropen-1-yl)cyclopropyl]-1-(1-methylcyclopropyl)ethyl]cyclobutane
CID 123606351
1-(1-Cyclopropylidene-2,2-dimethylpropyl)-2-(2-cyclopropylpropyl)cyclobutane
CID 123705629
2-Ethyl-3-methyl-5-[2-(5-propyl-1-bicyclo[2.1.0]pentanyl)ethyl]bicyclo[2.1.0]pent-1-ene
CID 123744931
1-(2,3-Dimethylbut-2-enyl)-2-methyl-4-[1-(2-methylcyclopropyl)propan-2-yl]bicyclo[1.1.0]butane
CID 123968382

Frequently Asked Questions

What is the IUPAC name of 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene?
The IUPAC name of 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene (CID 23233734) is 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene.
What is the SMILES notation for 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene?
The canonical SMILES for 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene is CC(C)(C)C1=C(F)C2(F)C3(C(C)(C)C)C1(F)C23C(C)(C)C.
What is the InChIKey of 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene?
The InChIKey is XPPCNPNZCWKGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3/c1-12(2,3)10-11(19)16(21)17(13(4,5)6)15(10,20)18(16,17)14(7,8)9/h1-9H3.
What are the key properties of 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene?
1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene has a molecular weight of 300.41 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-tritert-butyl-2,4,5-trifluorotricyclo[3.1.0.02,6]hex-3-ene is sourced from PubChem (CID 23233734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).