1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene

C11H15F3 — CID 71159948

IUPAC1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3/c1-2-3-4-9-5-7-10(8-6-9)11(12,13)14/h5,7H,2-4,6,8H2,1H3
InChIKeyQMHJKBAWSLPJKJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP4.39
Rot. Bonds3

About 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene

1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 71159948) has the molecular formula C11H15F3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID71159948
Molecular FormulaC11H15F3
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCCC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3/c1-2-3-4-9-5-7-10(8-6-9)11(12,13)14/h5,7H,2-4,6,8H2,1H3
InChIKeyQMHJKBAWSLPJKJ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 71159948) is 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene is CCCCC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is QMHJKBAWSLPJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3/c1-2-3-4-9-5-7-10(8-6-9)11(12,13)14/h5,7H,2-4,6,8H2,1H3.
What are the key properties of 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71159948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).