3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C11H12F6 — CID 147309991

IUPAC3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H12F6/c1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8H,5H2,1-2H3
InChIKeyCXTULPYCAXKTOC-UHFFFAOYSA-N
MW258.20 g/mol
LogP4.64
Rot. Bonds1

About 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene

3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 147309991) has the molecular formula C11H12F6 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID147309991
Molecular FormulaC11H12F6
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C11H12F6/c1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8H,5H2,1-2H3
InChIKeyCXTULPYCAXKTOC-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 147309991) is 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is CC(C)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is CXTULPYCAXKTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6/c1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 258.20 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 147309991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).