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

C10H13F3O — CID 70831056

IUPAC2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=CCC(OC(F)(F)F)C=C1
InChIInChI=1S/C10H13F3O/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3
InChIKeyCYHXIIHXOGHGHB-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.43
Rot. Bonds2

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

2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 70831056) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID70831056
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=CCC(OC(F)(F)F)C=C1
InChIInChI=1S/C10H13F3O/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3
InChIKeyCYHXIIHXOGHGHB-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 70831056) is 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene is CC(C)C1=CCC(OC(F)(F)F)C=C1.
What is the InChIKey of 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is CYHXIIHXOGHGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-7(2)8-3-5-9(6-4-8)14-10(11,12)13/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene?
2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 206.21 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70831056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).