1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

C10H13F3O — CID 162566629

IUPAC1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h4,6H,2-3,5,7H2,1H3
InChIKeySDMBHSNDFCBLCA-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.93
Rot. Bonds3

About 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 162566629) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID162566629
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCC1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h4,6H,2-3,5,7H2,1H3
InChIKeySDMBHSNDFCBLCA-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (CID 162566629) is 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is CCCC1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is SDMBHSNDFCBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O/c1-2-3-8-4-6-9(7-5-8)14-10(11,12)13/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 206.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 162566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).