2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene

C11H15F3 — CID 143473757

IUPAC2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC(C)C1=C(C(F)(F)F)CCC=C1
InChIInChI=1S/C11H15F3/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14/h4,6,8H,3,5,7H2,1-2H3
InChIKeyOOMJZIYTXZRGJM-UHFFFAOYSA-N
MW204.23 g/mol
LogP4.24
Rot. Bonds2

About 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene

2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 143473757) has the molecular formula C11H15F3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID143473757
Molecular FormulaC11H15F3
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC(C)C1=C(C(F)(F)F)CCC=C1
InChIInChI=1S/C11H15F3/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14/h4,6,8H,3,5,7H2,1-2H3
InChIKeyOOMJZIYTXZRGJM-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 143473757) is 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene is CCC(C)C1=C(C(F)(F)F)CCC=C1.
What is the InChIKey of 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is OOMJZIYTXZRGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143473757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).