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

C10H13F3O — CID 19028649

IUPAC1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=C(OC(F)(F)F)C=CCC1
InChIInChI=1S/C10H13F3O/c1-7(2)8-5-3-4-6-9(8)14-10(11,12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyCPRCQQHSZBWUQU-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.78
Rot. Bonds2

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

1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 19028649) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID19028649
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)C1=C(OC(F)(F)F)C=CCC1
InChIInChI=1S/C10H13F3O/c1-7(2)8-5-3-4-6-9(8)14-10(11,12)13/h4,6-7H,3,5H2,1-2H3
InChIKeyCPRCQQHSZBWUQU-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 19028649) is 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene is CC(C)C1=C(OC(F)(F)F)C=CCC1.
What is the InChIKey of 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is CPRCQQHSZBWUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-7(2)8-5-3-4-6-9(8)14-10(11,12)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene?
1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 206.21 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 19028649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).